Entering Link 1 = C:\G09W\l1.exe PID= 3448. 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\1_5_hexadiene_gauche6\1_5_HEXADIENE_G AUCHE6_DFT_6_31G_OPT.chk -------------------- # opt b3lyp/6-31g(d) -------------------- 1/14=-1,18=20,19=15,26=3,38=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=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------------------------------- 1-5 hexadiene DFT gauche 6 6-31G optimisation --------------------------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 2.2862 0.70612 0.02179 H 2.36402 1.0181 -1.00405 H 2.96126 1.17306 0.71322 C 0.45588 -0.93039 -0.50487 C -0.95716 -1.09386 0.09335 H 0.39998 -0.4353 -1.46763 H 0.85169 -1.92823 -0.6805 H -1.51115 -1.80325 -0.51705 H -0.87181 -1.54662 1.07899 C -1.78688 0.16613 0.20987 C -1.44297 1.38103 -0.16051 H -2.76431 0.00905 0.63442 H -0.48135 1.60898 -0.57263 H -2.11933 2.20692 -0.0458 C 1.41221 -0.19863 0.40944 H 1.36731 -0.48502 1.44651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.075 estimate D2E/DX2 ! ! R2 R(1,3) 1.0732 estimate D2E/DX2 ! ! R3 R(1,15) 1.3163 estimate D2E/DX2 ! ! R4 R(4,5) 1.5431 estimate D2E/DX2 ! ! R5 R(4,6) 1.084 estimate D2E/DX2 ! ! R6 R(4,7) 1.0877 estimate D2E/DX2 ! ! R7 R(4,15) 1.512 estimate D2E/DX2 ! ! R8 R(5,8) 1.0875 estimate D2E/DX2 ! ! R9 R(5,9) 1.088 estimate D2E/DX2 ! ! R10 R(5,10) 1.5131 estimate D2E/DX2 ! ! R11 R(10,11) 1.3158 estimate D2E/DX2 ! ! R12 R(10,12) 1.0772 estimate D2E/DX2 ! ! R13 R(11,13) 1.0708 estimate D2E/DX2 ! ! R14 R(11,14) 1.0737 estimate D2E/DX2 ! ! R15 R(15,16) 1.0768 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.2938 estimate D2E/DX2 ! ! A2 A(2,1,15) 121.9069 estimate D2E/DX2 ! ! A3 A(3,1,15) 121.7993 estimate D2E/DX2 ! ! A4 A(5,4,6) 110.2093 estimate D2E/DX2 ! ! A5 A(5,4,7) 107.3745 estimate D2E/DX2 ! ! A6 A(5,4,15) 113.3305 estimate D2E/DX2 ! ! A7 A(6,4,7) 107.1171 estimate D2E/DX2 ! ! A8 A(6,4,15) 110.4043 estimate D2E/DX2 ! ! A9 A(7,4,15) 108.1473 estimate D2E/DX2 ! ! A10 A(4,5,8) 108.5401 estimate D2E/DX2 ! ! A11 A(4,5,9) 108.8707 estimate D2E/DX2 ! ! A12 A(4,5,10) 116.3437 estimate D2E/DX2 ! ! A13 A(8,5,9) 106.0803 estimate D2E/DX2 ! ! A14 A(8,5,10) 107.8821 estimate D2E/DX2 ! ! A15 A(9,5,10) 108.6494 estimate D2E/DX2 ! ! A16 A(5,10,11) 127.1447 estimate D2E/DX2 ! ! A17 A(5,10,12) 113.9848 estimate D2E/DX2 ! ! A18 A(11,10,12) 118.8646 estimate D2E/DX2 ! ! A19 A(10,11,13) 122.6576 estimate D2E/DX2 ! ! A20 A(10,11,14) 121.0312 estimate D2E/DX2 ! ! A21 A(13,11,14) 116.303 estimate D2E/DX2 ! ! A22 A(1,15,4) 125.0674 estimate D2E/DX2 ! ! A23 A(1,15,16) 119.6108 estimate D2E/DX2 ! ! A24 A(4,15,16) 115.2965 estimate D2E/DX2 ! ! D1 D(2,1,15,4) 1.8104 estimate D2E/DX2 ! ! D2 D(2,1,15,16) 179.8916 estimate D2E/DX2 ! ! D3 D(3,1,15,4) -178.1629 estimate D2E/DX2 ! ! D4 D(3,1,15,16) -0.0817 estimate D2E/DX2 ! ! D5 D(6,4,5,8) 67.7649 estimate D2E/DX2 ! ! D6 D(6,4,5,9) -177.1874 estimate D2E/DX2 ! ! D7 D(6,4,5,10) -54.0698 estimate D2E/DX2 ! ! D8 D(7,4,5,8) -48.5822 estimate D2E/DX2 ! ! D9 D(7,4,5,9) 66.4655 estimate D2E/DX2 ! ! D10 D(7,4,5,10) -170.4169 estimate D2E/DX2 ! ! D11 D(15,4,5,8) -167.9466 estimate D2E/DX2 ! ! D12 D(15,4,5,9) -52.8989 estimate D2E/DX2 ! ! D13 D(15,4,5,10) 70.2187 estimate D2E/DX2 ! ! D14 D(5,4,15,1) -139.0252 estimate D2E/DX2 ! ! D15 D(5,4,15,16) 42.8199 estimate D2E/DX2 ! ! D16 D(6,4,15,1) -14.8427 estimate D2E/DX2 ! ! D17 D(6,4,15,16) 167.0024 estimate D2E/DX2 ! ! D18 D(7,4,15,1) 102.0544 estimate D2E/DX2 ! ! D19 D(7,4,15,16) -76.1005 estimate D2E/DX2 ! ! D20 D(4,5,10,11) 1.0678 estimate D2E/DX2 ! ! D21 D(4,5,10,12) -179.833 estimate D2E/DX2 ! ! D22 D(8,5,10,11) -121.1132 estimate D2E/DX2 ! ! D23 D(8,5,10,12) 57.986 estimate D2E/DX2 ! ! D24 D(9,5,10,11) 124.3003 estimate D2E/DX2 ! ! D25 D(9,5,10,12) -56.6005 estimate D2E/DX2 ! ! D26 D(5,10,11,13) -2.0747 estimate D2E/DX2 ! ! D27 D(5,10,11,14) 179.0056 estimate D2E/DX2 ! ! D28 D(12,10,11,13) 178.8651 estimate D2E/DX2 ! ! D29 D(12,10,11,14) -0.0546 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 2.286200 0.706124 0.021791 2 1 0 2.364024 1.018100 -1.004045 3 1 0 2.961259 1.173059 0.713224 4 6 0 0.455881 -0.930393 -0.504865 5 6 0 -0.957163 -1.093864 0.093353 6 1 0 0.399977 -0.435301 -1.467626 7 1 0 0.851688 -1.928231 -0.680496 8 1 0 -1.511149 -1.803251 -0.517048 9 1 0 -0.871807 -1.546622 1.078985 10 6 0 -1.786882 0.166128 0.209872 11 6 0 -1.442969 1.381025 -0.160506 12 1 0 -2.764307 0.009053 0.634419 13 1 0 -0.481349 1.608975 -0.572625 14 1 0 -2.119333 2.206920 -0.045797 15 6 0 1.412214 -0.198634 0.409439 16 1 0 1.367312 -0.485016 1.446509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075047 0.000000 3 H 1.073225 1.824751 0.000000 4 C 2.511100 2.772511 3.490726 0.000000 5 C 3.710051 4.085946 4.569159 1.543140 0.000000 6 H 2.660649 2.486918 3.728685 1.084043 2.170758 7 H 3.080724 3.327568 4.001343 1.087745 2.137043 8 H 4.583358 4.818107 5.511300 2.152031 1.087529 9 H 4.020638 4.624653 4.714111 2.156635 1.088001 10 C 4.113024 4.407887 4.879766 2.596766 1.513139 11 C 3.794130 3.916180 4.494872 3.011124 2.534862 12 H 5.135060 5.477456 5.843221 3.542617 2.185165 13 H 2.971161 2.937925 3.700673 2.707652 2.824051 14 H 4.654640 4.736246 5.239981 4.084753 3.502167 15 C 1.316324 2.093877 2.091260 1.511951 2.552507 16 H 2.071953 3.042697 2.414039 2.199302 2.757700 6 7 8 9 10 6 H 0.000000 7 H 1.747128 0.000000 8 H 2.535210 2.371779 0.000000 9 H 3.055764 2.492355 1.738372 0.000000 10 C 2.821005 3.484415 2.117285 2.127494 0.000000 11 C 2.898974 4.060421 3.204900 3.230121 1.315838 12 H 3.824753 4.307841 2.486107 2.489843 1.077159 13 H 2.399339 3.781594 3.564669 3.583025 2.097266 14 H 3.917889 5.131207 4.083312 4.112242 2.083440 15 C 2.145695 2.119824 3.461102 2.735346 3.226003 16 H 3.070894 2.621619 3.725431 2.505142 3.449956 11 12 13 14 15 11 C 0.000000 12 H 2.064012 0.000000 13 H 1.070755 3.037862 0.000000 14 H 1.073652 2.389415 1.821559 0.000000 15 C 3.312436 4.187729 2.795976 4.297180 0.000000 16 H 3.736614 4.239560 3.446628 4.650827 1.076822 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.286200 0.706124 -0.021791 2 1 0 -2.364024 1.018100 1.004045 3 1 0 -2.961259 1.173059 -0.713224 4 6 0 -0.455881 -0.930393 0.504865 5 6 0 0.957163 -1.093864 -0.093353 6 1 0 -0.399977 -0.435301 1.467626 7 1 0 -0.851688 -1.928231 0.680496 8 1 0 1.511149 -1.803251 0.517048 9 1 0 0.871807 -1.546622 -1.078985 10 6 0 1.786882 0.166128 -0.209872 11 6 0 1.442969 1.381025 0.160506 12 1 0 2.764307 0.009053 -0.634419 13 1 0 0.481349 1.608975 0.572625 14 1 0 2.119333 2.206920 0.045797 15 6 0 -1.412214 -0.198634 -0.409439 16 1 0 -1.367312 -0.485016 -1.446509 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6997108 2.3984252 1.8685711 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 220.9205106451 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=19758325. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.606749183 A.U. after 14 cycles Convg = 0.3637D-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 -- -10.18536 -10.18323 -10.18177 -10.17965 -10.16805 Alpha occ. eigenvalues -- -10.16428 -0.81026 -0.76509 -0.71237 -0.63890 Alpha occ. eigenvalues -- -0.55916 -0.53561 -0.47645 -0.45499 -0.44639 Alpha occ. eigenvalues -- -0.40640 -0.39484 -0.38760 -0.34374 -0.33679 Alpha occ. eigenvalues -- -0.33088 -0.25623 -0.24536 Alpha virt. eigenvalues -- 0.02684 0.03622 0.10502 0.12091 0.13349 Alpha virt. eigenvalues -- 0.14918 0.16992 0.17616 0.18403 0.19248 Alpha virt. eigenvalues -- 0.20481 0.21222 0.23081 0.29900 0.30790 Alpha virt. eigenvalues -- 0.37259 0.38075 0.49427 0.50886 0.51860 Alpha virt. eigenvalues -- 0.55162 0.57546 0.58693 0.60605 0.63324 Alpha virt. eigenvalues -- 0.65837 0.66655 0.67892 0.70063 0.70594 Alpha virt. eigenvalues -- 0.76812 0.78417 0.83882 0.85984 0.87494 Alpha virt. eigenvalues -- 0.87895 0.88526 0.90590 0.92339 0.94241 Alpha virt. eigenvalues -- 0.95363 0.96846 0.98606 1.03511 1.09822 Alpha virt. eigenvalues -- 1.13934 1.16378 1.23891 1.28490 1.34501 Alpha virt. eigenvalues -- 1.39891 1.47744 1.51482 1.59792 1.65558 Alpha virt. eigenvalues -- 1.70756 1.71607 1.78964 1.84390 1.86878 Alpha virt. eigenvalues -- 1.93486 1.96835 1.99838 2.02835 2.06357 Alpha virt. eigenvalues -- 2.12931 2.16825 2.19814 2.24794 2.31396 Alpha virt. eigenvalues -- 2.35012 2.37672 2.45864 2.46806 2.51381 Alpha virt. eigenvalues -- 2.55716 2.59994 2.80523 2.82364 2.89534 Alpha virt. eigenvalues -- 2.94751 4.11669 4.15289 4.22270 4.27456 Alpha virt. eigenvalues -- 4.40597 4.53755 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.005635 0.370897 0.365326 -0.036704 0.001646 -0.006246 2 H 0.370897 0.578207 -0.045930 -0.013489 0.000258 0.006334 3 H 0.365326 -0.045930 0.570097 0.005447 -0.000169 0.000038 4 C -0.036704 -0.013489 0.005447 5.034886 0.357947 0.369878 5 C 0.001646 0.000258 -0.000169 0.357947 5.052695 -0.035810 6 H -0.006246 0.006334 0.000038 0.369878 -0.035810 0.587308 7 H -0.001878 0.000325 -0.000230 0.366818 -0.036441 -0.034478 8 H -0.000147 -0.000004 0.000003 -0.031496 0.363392 -0.002829 9 H 0.000247 0.000015 0.000002 -0.038754 0.364621 0.005771 10 C 0.000431 -0.000018 -0.000019 -0.041383 0.389117 -0.005484 11 C -0.002975 -0.000134 0.000051 -0.005799 -0.044718 0.003689 12 H -0.000005 0.000000 0.000000 0.004611 -0.055149 0.000050 13 H 0.004411 0.000544 -0.000083 0.004183 -0.016386 0.000774 14 H 0.000039 0.000000 0.000000 -0.000107 0.006217 -0.000063 15 C 0.692403 -0.036360 -0.022668 0.395460 -0.037761 -0.040677 16 H -0.047709 0.006658 -0.009069 -0.060718 -0.002940 0.005382 7 8 9 10 11 12 1 C -0.001878 -0.000147 0.000247 0.000431 -0.002975 -0.000005 2 H 0.000325 -0.000004 0.000015 -0.000018 -0.000134 0.000000 3 H -0.000230 0.000003 0.000002 -0.000019 0.000051 0.000000 4 C 0.366818 -0.031496 -0.038754 -0.041383 -0.005799 0.004611 5 C -0.036441 0.363392 0.364621 0.389117 -0.044718 -0.055149 6 H -0.034478 -0.002829 0.005771 -0.005484 0.003689 0.000050 7 H 0.593676 -0.004394 -0.002074 0.004875 0.000168 -0.000159 8 H -0.004394 0.600886 -0.039523 -0.036600 0.000208 -0.001049 9 H -0.002074 -0.039523 0.603349 -0.036348 0.000969 -0.001257 10 C 0.004875 -0.036600 -0.036348 4.759704 0.710154 0.368597 11 C 0.000168 0.000208 0.000969 0.710154 4.990009 -0.050383 12 H -0.000159 -0.001049 -0.001257 0.368597 -0.050383 0.618326 13 H 0.000103 0.000209 0.000175 -0.030782 0.367547 0.006491 14 H -0.000001 -0.000170 -0.000175 -0.025593 0.365616 -0.010457 15 C -0.035985 0.004538 -0.007210 -0.000501 -0.001963 -0.000080 16 H 0.000151 -0.000001 0.005193 -0.000309 -0.000035 -0.000018 13 14 15 16 1 C 0.004411 0.000039 0.692403 -0.047709 2 H 0.000544 0.000000 -0.036360 0.006658 3 H -0.000083 0.000000 -0.022668 -0.009069 4 C 0.004183 -0.000107 0.395460 -0.060718 5 C -0.016386 0.006217 -0.037761 -0.002940 6 H 0.000774 -0.000063 -0.040677 0.005382 7 H 0.000103 -0.000001 -0.035985 0.000151 8 H 0.000209 -0.000170 0.004538 -0.000001 9 H 0.000175 -0.000175 -0.007210 0.005193 10 C -0.030782 -0.025593 -0.000501 -0.000309 11 C 0.367547 0.365616 -0.001963 -0.000035 12 H 0.006491 -0.010457 -0.000080 -0.000018 13 H 0.558356 -0.045113 0.004458 0.000018 14 H -0.045113 0.576436 0.000118 -0.000001 15 C 0.004458 0.000118 4.745792 0.369428 16 H 0.000018 -0.000001 0.369428 0.610654 Mulliken atomic charges: 1 1 C -0.345372 2 H 0.132695 3 H 0.137204 4 C -0.310782 5 C -0.306518 6 H 0.146361 7 H 0.149526 8 H 0.146977 9 H 0.144999 10 C -0.055841 11 C -0.332403 12 H 0.120483 13 H 0.145095 14 H 0.133255 15 C -0.028992 16 H 0.123315 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.075473 4 C -0.014895 5 C -0.014542 10 C 0.064641 11 C -0.054054 15 C 0.094322 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 700.0883 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1357 Y= -0.5767 Z= -0.0408 Tot= 0.5939 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.1509 YY= -37.0532 ZZ= -37.8376 XY= -1.1845 XZ= -0.5262 YZ= 0.7293 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4704 YY= 0.6274 ZZ= -0.1570 XY= -1.1845 XZ= -0.5262 YZ= 0.7293 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.3806 YYY= -0.5133 ZZZ= -0.5679 XYY= 1.3881 XXY= 3.7977 XXZ= -3.7498 XZZ= -3.4202 YZZ= -1.4563 YYZ= 1.1208 XYZ= -0.4834 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -601.3902 YYYY= -261.2339 ZZZZ= -90.1939 XXXY= -11.7396 XXXZ= -3.0528 YYYX= 5.5509 YYYZ= -0.0340 ZZZX= 0.0822 ZZZY= 2.1131 XXYY= -137.5443 XXZZ= -114.6283 YYZZ= -60.1411 XXYZ= -2.4299 YYXZ= 0.2132 ZZXY= -4.1024 N-N= 2.209205106451D+02 E-N=-9.840958607847D+02 KE= 2.324938539214D+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 0.007895437 0.008022950 -0.002089201 2 1 0.000629453 0.002883710 -0.009363203 3 1 0.006454851 0.004456121 0.006300224 4 6 -0.003713131 0.003452443 0.013585706 5 6 0.004409010 0.011814193 -0.005614183 6 1 0.000357151 0.003329662 -0.007721463 7 1 0.002509723 -0.007424582 -0.002124203 8 1 -0.004357456 -0.006213331 -0.003349717 9 1 -0.000159831 -0.004573799 0.007068020 10 6 0.003903604 -0.020632269 0.002372456 11 6 0.001573469 0.011262001 -0.002929601 12 1 -0.009318711 -0.001278461 0.003996860 13 1 0.009408364 0.002355361 -0.004186199 14 1 -0.006101818 0.007658253 0.000957650 15 6 -0.013346676 -0.012475923 -0.006962293 16 1 -0.000143442 -0.002636329 0.010059149 ------------------------------------------------------------------- Cartesian Forces: Max 0.020632269 RMS 0.007061724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022646226 RMS 0.005328576 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 0.00592 0.00608 0.01690 0.01694 Eigenvalues --- 0.03196 0.03196 0.03202 0.03203 0.03639 Eigenvalues --- 0.03940 0.05271 0.05402 0.09422 0.09936 Eigenvalues --- 0.12908 0.13217 0.15995 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21980 0.22000 Eigenvalues --- 0.22000 0.22001 0.28243 0.31037 0.31155 Eigenvalues --- 0.35045 0.35074 0.35100 0.35510 0.36340 Eigenvalues --- 0.36381 0.36600 0.36772 0.36825 0.37135 Eigenvalues --- 0.62856 0.62980 RFO step: Lambda=-4.31529408D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03534457 RMS(Int)= 0.00020345 Iteration 2 RMS(Cart)= 0.00032756 RMS(Int)= 0.00002104 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00002104 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03154 0.00982 0.00000 0.02651 0.02651 2.05806 R2 2.02810 0.01006 0.00000 0.02700 0.02700 2.05510 R3 2.48749 0.02203 0.00000 0.03481 0.03481 2.52230 R4 2.91611 -0.00010 0.00000 -0.00036 -0.00036 2.91575 R5 2.04855 0.00836 0.00000 0.02326 0.02326 2.07180 R6 2.05554 0.00807 0.00000 0.02272 0.02272 2.07826 R7 2.85717 -0.00018 0.00000 -0.00056 -0.00056 2.85662 R8 2.05513 0.00815 0.00000 0.02294 0.02294 2.07808 R9 2.05602 0.00830 0.00000 0.02338 0.02338 2.07941 R10 2.85942 -0.00022 0.00000 -0.00071 -0.00071 2.85870 R11 2.48657 0.02265 0.00000 0.03571 0.03571 2.52229 R12 2.03554 0.01022 0.00000 0.02779 0.02779 2.06332 R13 2.02343 0.01056 0.00000 0.02811 0.02811 2.05154 R14 2.02891 0.00984 0.00000 0.02644 0.02644 2.05535 R15 2.03490 0.01039 0.00000 0.02824 0.02824 2.06313 A1 2.02971 -0.00013 0.00000 -0.00080 -0.00080 2.02891 A2 2.12768 -0.00021 0.00000 -0.00125 -0.00125 2.12643 A3 2.12580 0.00034 0.00000 0.00205 0.00205 2.12784 A4 1.92351 -0.00049 0.00000 0.00083 0.00080 1.92431 A5 1.87404 -0.00118 0.00000 -0.00570 -0.00573 1.86831 A6 1.97799 0.00355 0.00000 0.01876 0.01872 1.99671 A7 1.86955 -0.00003 0.00000 -0.01052 -0.01054 1.85900 A8 1.92692 -0.00142 0.00000 -0.00494 -0.00501 1.92191 A9 1.88753 -0.00059 0.00000 -0.00014 -0.00015 1.88737 A10 1.89438 -0.00035 0.00000 0.00070 0.00065 1.89504 A11 1.90015 -0.00060 0.00000 -0.00087 -0.00092 1.89923 A12 2.03058 0.00291 0.00000 0.01686 0.01679 2.04737 A13 1.85145 -0.00056 0.00000 -0.01692 -0.01694 1.83451 A14 1.88290 -0.00093 0.00000 -0.00226 -0.00233 1.88057 A15 1.89629 -0.00076 0.00000 -0.00068 -0.00074 1.89555 A16 2.21909 0.00167 0.00000 0.00744 0.00744 2.22654 A17 1.98941 -0.00062 0.00000 -0.00240 -0.00240 1.98701 A18 2.07458 -0.00106 0.00000 -0.00509 -0.00509 2.06949 A19 2.14078 0.00008 0.00000 0.00048 0.00047 2.14125 A20 2.11239 0.00012 0.00000 0.00075 0.00074 2.11314 A21 2.02987 -0.00019 0.00000 -0.00117 -0.00117 2.02870 A22 2.18284 0.00174 0.00000 0.00776 0.00776 2.19060 A23 2.08760 -0.00118 0.00000 -0.00576 -0.00576 2.08184 A24 2.01230 -0.00056 0.00000 -0.00199 -0.00199 2.01031 D1 0.03160 0.00006 0.00000 0.00186 0.00186 0.03345 D2 3.13970 0.00008 0.00000 0.00208 0.00208 -3.14140 D3 -3.10953 0.00004 0.00000 0.00119 0.00119 -3.10834 D4 -0.00143 0.00005 0.00000 0.00142 0.00142 -0.00001 D5 1.18272 0.00020 0.00000 0.01495 0.01495 1.19767 D6 -3.09250 -0.00096 0.00000 -0.00515 -0.00517 -3.09768 D7 -0.94370 -0.00033 0.00000 0.00555 0.00553 -0.93817 D8 -0.84792 0.00118 0.00000 0.03026 0.03026 -0.81766 D9 1.16004 0.00001 0.00000 0.01016 0.01014 1.17018 D10 -2.97434 0.00064 0.00000 0.02086 0.02084 -2.95349 D11 -2.93122 0.00057 0.00000 0.02297 0.02301 -2.90822 D12 -0.92326 -0.00059 0.00000 0.00287 0.00288 -0.92037 D13 1.22555 0.00004 0.00000 0.01357 0.01359 1.23914 D14 -2.42645 -0.00010 0.00000 0.00723 0.00725 -2.41919 D15 0.74735 -0.00010 0.00000 0.00709 0.00711 0.75446 D16 -0.25905 0.00079 0.00000 0.01844 0.01843 -0.24062 D17 2.91474 0.00078 0.00000 0.01830 0.01829 2.93303 D18 1.78118 -0.00039 0.00000 0.00296 0.00295 1.78413 D19 -1.32820 -0.00039 0.00000 0.00281 0.00280 -1.32540 D20 0.01864 0.00016 0.00000 0.00983 0.00983 0.02846 D21 -3.13868 0.00009 0.00000 0.00646 0.00645 -3.13223 D22 -2.11382 -0.00066 0.00000 -0.00098 -0.00097 -2.11480 D23 1.01205 -0.00074 0.00000 -0.00435 -0.00435 1.00770 D24 2.16945 0.00086 0.00000 0.02038 0.02039 2.18984 D25 -0.98786 0.00079 0.00000 0.01701 0.01701 -0.97086 D26 -0.03621 0.00007 0.00000 0.00113 0.00113 -0.03508 D27 3.12424 -0.00007 0.00000 -0.00268 -0.00268 3.12156 D28 3.12178 0.00014 0.00000 0.00462 0.00462 3.12641 D29 -0.00095 0.00000 0.00000 0.00082 0.00081 -0.00014 Item Value Threshold Converged? Maximum Force 0.022646 0.000450 NO RMS Force 0.005329 0.000300 NO Maximum Displacement 0.127734 0.001800 NO RMS Displacement 0.035424 0.001200 NO Predicted change in Energy=-2.189322D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.328594 0.699385 0.022323 2 1 0 2.400420 1.027418 -1.013691 3 1 0 3.025398 1.156565 0.720987 4 6 0 0.458747 -0.927855 -0.493849 5 6 0 -0.958799 -1.085423 0.094735 6 1 0 0.411718 -0.427199 -1.468076 7 1 0 0.844463 -1.940592 -0.681140 8 1 0 -1.513206 -1.812149 -0.516637 9 1 0 -0.880466 -1.548364 1.089910 10 6 0 -1.805717 0.162880 0.208386 11 6 0 -1.484555 1.401588 -0.171061 12 1 0 -2.793328 -0.011513 0.640102 13 1 0 -0.517142 1.652623 -0.594957 14 1 0 -2.186927 2.223967 -0.055583 15 6 0 1.435048 -0.212452 0.411768 16 1 0 1.399347 -0.510808 1.461366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089077 0.000000 3 H 1.087511 1.848346 0.000000 4 C 2.531929 2.804179 3.522545 0.000000 5 C 3.741354 4.120323 4.614382 1.542951 0.000000 6 H 2.676731 2.505457 3.759205 1.096351 2.180356 7 H 3.109177 3.367593 4.039160 1.099769 2.141273 8 H 4.621440 4.860728 5.562724 2.161272 1.099670 9 H 4.060810 4.671617 4.765345 2.164906 1.100374 10 C 4.173126 4.464582 4.958814 2.609719 1.512761 11 C 3.882086 3.992876 4.603852 3.050724 2.555834 12 H 5.207794 5.548823 5.935362 3.563920 2.194585 13 H 3.063970 3.013036 3.811479 2.760697 2.857907 14 H 4.766587 4.836678 5.376870 4.138315 3.533122 15 C 1.334743 2.121592 2.121093 1.511656 2.567701 16 H 2.097358 3.081265 2.443836 2.209416 2.785447 6 7 8 9 10 6 H 0.000000 7 H 1.759799 0.000000 8 H 2.555123 2.366888 0.000000 9 H 3.077343 2.503166 1.746694 0.000000 10 C 2.841784 3.498472 2.124138 2.135774 0.000000 11 C 2.936420 4.105444 3.232391 3.264535 1.334737 12 H 3.858696 4.324413 2.493802 2.494651 1.091864 13 H 2.439422 3.843513 3.605957 3.635533 2.127233 14 H 3.971999 5.188853 4.117852 4.153249 2.112600 15 C 2.151077 2.128311 3.480397 2.757923 3.268761 16 H 3.092577 2.634865 3.753525 2.532202 3.506601 11 12 13 14 15 11 C 0.000000 12 H 2.089911 0.000000 13 H 1.085631 3.078270 0.000000 14 H 1.087644 2.418485 1.845411 0.000000 15 C 3.386575 4.239302 2.881501 4.390131 0.000000 16 H 3.826090 4.301429 3.547087 4.758307 1.091763 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.320331 0.723360 -0.023543 2 1 0 -2.385705 1.063726 1.008913 3 1 0 -3.014133 1.180192 -0.725415 4 6 0 -0.466676 -0.918104 0.505821 5 6 0 0.947430 -1.097553 -0.084772 6 1 0 -0.411516 -0.407113 1.474238 7 1 0 -0.862749 -1.924456 0.705504 8 1 0 1.495694 -1.823337 0.533223 9 1 0 0.861315 -1.570731 -1.074474 10 6 0 1.807422 0.140178 -0.214704 11 6 0 1.500689 1.386453 0.151681 12 1 0 2.791879 -0.049694 -0.647094 13 1 0 0.537233 1.652652 0.575336 14 1 0 2.211551 2.199852 0.025090 15 6 0 -1.437758 -0.202378 -0.405135 16 1 0 -1.408225 -0.512831 -1.451411 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6578737 2.3238804 1.8195527 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 218.7807894449 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=19758325. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.608806059 A.U. after 11 cycles Convg = 0.9627D-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 -0.000778362 -0.000386159 0.000770126 2 1 -0.000275937 -0.000263163 0.000200750 3 1 -0.000387413 -0.000456103 -0.000116714 4 6 -0.000492249 0.001160599 0.002881408 5 6 0.000938240 0.003452089 -0.001351054 6 1 0.000233587 -0.000118453 -0.000642055 7 1 0.000030918 -0.000422699 -0.000419685 8 1 -0.000121106 -0.000666826 0.000048767 9 1 -0.000365551 -0.000581610 0.000474212 10 6 0.001580968 -0.000883463 -0.000384510 11 6 -0.000609320 -0.000825356 0.000451288 12 1 0.000019979 0.000544156 -0.000071363 13 1 0.000181891 -0.000428610 0.000147645 14 1 0.000146894 -0.000505407 0.000053539 15 6 -0.000720843 0.000047723 -0.002227023 16 1 0.000618302 0.000333282 0.000184669 ------------------------------------------------------------------- Cartesian Forces: Max 0.003452089 RMS 0.000912049 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002460827 RMS 0.000655856 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.06D-03 DEPred=-2.19D-03 R= 9.40D-01 SS= 1.41D+00 RLast= 1.21D-01 DXNew= 5.0454D-01 3.6190D-01 Trust test= 9.40D-01 RLast= 1.21D-01 DXMaxT set to 3.62D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00232 0.00594 0.00606 0.01689 0.01691 Eigenvalues --- 0.03195 0.03196 0.03202 0.03203 0.03513 Eigenvalues --- 0.03818 0.05209 0.05349 0.09603 0.10115 Eigenvalues --- 0.13023 0.13334 0.15937 0.15997 0.16000 Eigenvalues --- 0.16000 0.16000 0.16008 0.21913 0.21991 Eigenvalues --- 0.21997 0.22290 0.28029 0.30350 0.31111 Eigenvalues --- 0.34682 0.35064 0.35091 0.35450 0.36358 Eigenvalues --- 0.36391 0.36640 0.36798 0.37057 0.37723 Eigenvalues --- 0.62917 0.66667 RFO step: Lambda=-1.63515498D-04 EMin= 2.31849319D-03 Quartic linear search produced a step of -0.03114. Iteration 1 RMS(Cart)= 0.04255769 RMS(Int)= 0.00036001 Iteration 2 RMS(Cart)= 0.00070054 RMS(Int)= 0.00000320 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000320 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05806 -0.00029 -0.00083 0.00113 0.00031 2.05836 R2 2.05510 -0.00051 -0.00084 0.00058 -0.00026 2.05483 R3 2.52230 -0.00197 -0.00108 -0.00053 -0.00162 2.52068 R4 2.91575 -0.00188 0.00001 -0.00647 -0.00646 2.90929 R5 2.07180 0.00051 -0.00072 0.00304 0.00232 2.07412 R6 2.07826 0.00047 -0.00071 0.00293 0.00222 2.08048 R7 2.85662 -0.00205 0.00002 -0.00640 -0.00638 2.85023 R8 2.07808 0.00047 -0.00071 0.00295 0.00223 2.08031 R9 2.07941 0.00065 -0.00073 0.00346 0.00273 2.08214 R10 2.85870 -0.00246 0.00002 -0.00773 -0.00771 2.85100 R11 2.52229 -0.00189 -0.00111 -0.00034 -0.00145 2.52083 R12 2.06332 -0.00013 -0.00087 0.00163 0.00077 2.06409 R13 2.05154 0.00000 -0.00088 0.00202 0.00115 2.05269 R14 2.05535 -0.00047 -0.00082 0.00065 -0.00018 2.05517 R15 2.06313 0.00007 -0.00088 0.00220 0.00132 2.06445 A1 2.02891 0.00043 0.00002 0.00255 0.00258 2.03149 A2 2.12643 -0.00022 0.00004 -0.00144 -0.00140 2.12502 A3 2.12784 -0.00021 -0.00006 -0.00111 -0.00118 2.12667 A4 1.92431 0.00008 -0.00002 -0.00113 -0.00115 1.92316 A5 1.86831 0.00009 0.00018 0.00206 0.00222 1.87053 A6 1.99671 -0.00011 -0.00058 0.00153 0.00094 1.99765 A7 1.85900 -0.00025 0.00033 -0.00450 -0.00417 1.85483 A8 1.92191 -0.00011 0.00016 -0.00283 -0.00267 1.91924 A9 1.88737 0.00030 0.00000 0.00471 0.00471 1.89208 A10 1.89504 0.00010 -0.00002 0.00058 0.00056 1.89560 A11 1.89923 0.00062 0.00003 0.00320 0.00323 1.90246 A12 2.04737 -0.00093 -0.00052 -0.00231 -0.00283 2.04454 A13 1.83451 -0.00040 0.00053 -0.00528 -0.00475 1.82976 A14 1.88057 0.00061 0.00007 0.00424 0.00432 1.88489 A15 1.89555 0.00005 0.00002 -0.00089 -0.00086 1.89468 A16 2.22654 -0.00088 -0.00023 -0.00334 -0.00357 2.22296 A17 1.98701 0.00099 0.00007 0.00509 0.00516 1.99217 A18 2.06949 -0.00010 0.00016 -0.00168 -0.00153 2.06796 A19 2.14125 -0.00048 -0.00001 -0.00290 -0.00292 2.13833 A20 2.11314 -0.00001 -0.00002 0.00000 -0.00003 2.11311 A21 2.02870 0.00049 0.00004 0.00287 0.00290 2.03161 A22 2.19060 -0.00008 -0.00024 0.00021 -0.00003 2.19056 A23 2.08184 -0.00069 0.00018 -0.00461 -0.00443 2.07742 A24 2.01031 0.00077 0.00006 0.00446 0.00452 2.01484 D1 0.03345 0.00000 -0.00006 -0.00044 -0.00049 0.03296 D2 -3.14140 0.00006 -0.00006 0.00224 0.00218 -3.13923 D3 -3.10834 0.00005 -0.00004 0.00119 0.00115 -3.10718 D4 -0.00001 0.00011 -0.00004 0.00387 0.00382 0.00381 D5 1.19767 -0.00001 -0.00047 -0.03815 -0.03861 1.15906 D6 -3.09768 -0.00011 0.00016 -0.04240 -0.04224 -3.13991 D7 -0.93817 -0.00023 -0.00017 -0.04263 -0.04280 -0.98097 D8 -0.81766 0.00020 -0.00094 -0.03338 -0.03432 -0.85198 D9 1.17018 0.00010 -0.00032 -0.03763 -0.03794 1.13224 D10 -2.95349 -0.00002 -0.00065 -0.03786 -0.03851 -2.99200 D11 -2.90822 -0.00018 -0.00072 -0.04168 -0.04240 -2.95061 D12 -0.92037 -0.00028 -0.00009 -0.04593 -0.04602 -0.96639 D13 1.23914 -0.00039 -0.00042 -0.04616 -0.04659 1.19255 D14 -2.41919 0.00029 -0.00023 0.02998 0.02976 -2.38943 D15 0.75446 0.00025 -0.00022 0.02755 0.02732 0.78178 D16 -0.24062 0.00022 -0.00057 0.02736 0.02679 -0.21383 D17 2.93303 0.00019 -0.00057 0.02492 0.02435 2.95738 D18 1.78413 0.00003 -0.00009 0.02311 0.02301 1.80715 D19 -1.32540 0.00000 -0.00009 0.02067 0.02058 -1.30482 D20 0.02846 -0.00019 -0.00031 -0.01520 -0.01551 0.01296 D21 -3.13223 -0.00012 -0.00020 -0.01069 -0.01089 3.14007 D22 -2.11480 -0.00016 0.00003 -0.01780 -0.01778 -2.13257 D23 1.00770 -0.00008 0.00014 -0.01329 -0.01316 0.99454 D24 2.18984 -0.00002 -0.00063 -0.01335 -0.01399 2.17585 D25 -0.97086 0.00006 -0.00053 -0.00884 -0.00937 -0.98023 D26 -0.03508 -0.00006 -0.00004 -0.00054 -0.00058 -0.03566 D27 3.12156 0.00005 0.00008 0.00255 0.00262 3.12419 D28 3.12641 -0.00015 -0.00014 -0.00530 -0.00544 3.12097 D29 -0.00014 -0.00004 -0.00003 -0.00221 -0.00224 -0.00237 Item Value Threshold Converged? Maximum Force 0.002461 0.000450 NO RMS Force 0.000656 0.000300 NO Maximum Displacement 0.119824 0.001800 NO RMS Displacement 0.042555 0.001200 NO Predicted change in Energy=-8.414465D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.288407 0.724198 0.007377 2 1 0 2.351624 1.040777 -1.032923 3 1 0 2.975190 1.203274 0.701058 4 6 0 0.458129 -0.948096 -0.487452 5 6 0 -0.964020 -1.095154 0.083533 6 1 0 0.422068 -0.473095 -1.476263 7 1 0 0.850883 -1.964090 -0.647377 8 1 0 -1.520825 -1.811032 -0.540455 9 1 0 -0.904966 -1.571623 1.075249 10 6 0 -1.791117 0.160952 0.202826 11 6 0 -1.437323 1.399308 -0.144700 12 1 0 -2.791115 0.000247 0.611764 13 1 0 -0.453734 1.636360 -0.540010 14 1 0 -2.125449 2.233335 -0.027873 15 6 0 1.416300 -0.202435 0.407423 16 1 0 1.389543 -0.484854 1.462407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089239 0.000000 3 H 1.087372 1.849845 0.000000 4 C 2.528110 2.799728 3.518031 0.000000 5 C 3.727482 4.099045 4.602334 1.539531 0.000000 6 H 2.667943 2.492298 3.750916 1.097576 2.177421 7 H 3.118023 3.380842 4.045139 1.100942 2.140829 8 H 4.608444 4.834377 5.553516 2.159566 1.100852 9 H 4.075387 4.677008 4.784943 2.165375 1.101821 10 C 4.122859 4.411743 4.904319 2.601073 1.508683 11 C 3.789455 3.908146 4.497110 3.036532 2.549205 12 H 5.166327 5.498679 5.891139 3.558822 2.194814 13 H 2.941260 2.909934 3.672237 2.741107 2.847870 14 H 4.664854 4.740939 5.254415 4.124026 3.527062 15 C 1.333887 2.120143 2.119522 1.508279 2.562767 16 H 2.094488 3.078933 2.437972 2.209995 2.795177 6 7 8 9 10 6 H 0.000000 7 H 1.758977 0.000000 8 H 2.537843 2.379045 0.000000 9 H 3.078636 2.490878 1.745594 0.000000 10 C 2.849482 3.495542 2.124676 2.132651 0.000000 11 C 2.955722 4.098904 3.235719 3.255474 1.333968 12 H 3.861147 4.325298 2.494389 2.498630 1.092269 13 H 2.468481 3.831029 3.608766 3.619921 2.125377 14 H 3.989040 5.182731 4.121312 4.145378 2.111817 15 C 2.147098 2.129724 3.480340 2.776499 3.234414 16 H 3.093854 2.632391 3.773652 2.568215 3.481409 11 12 13 14 15 11 C 0.000000 12 H 2.088627 0.000000 13 H 1.086237 3.076817 0.000000 14 H 1.087550 2.416388 1.847510 0.000000 15 C 3.318673 4.217248 2.788516 4.320468 0.000000 16 H 3.758196 4.293812 3.450637 4.686646 1.092460 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.291533 0.712205 -0.010246 2 1 0 -2.358600 1.025207 1.030895 3 1 0 -2.979089 1.190122 -0.703961 4 6 0 -0.454263 -0.952742 0.483446 5 6 0 0.969849 -1.091110 -0.084811 6 1 0 -0.422708 -0.480678 1.473817 7 1 0 -0.842434 -1.971124 0.639311 8 1 0 1.528734 -1.806236 0.538181 9 1 0 0.915316 -1.564744 -1.078142 10 6 0 1.791102 0.169359 -0.198320 11 6 0 1.430528 1.404889 0.152285 12 1 0 2.792776 0.014788 -0.605518 13 1 0 0.444923 1.635927 0.546132 14 1 0 2.114855 2.242604 0.039610 15 6 0 -1.414050 -0.208929 -0.411236 16 1 0 -1.383576 -0.487901 -1.467036 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5955048 2.3935504 1.8498872 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.5680523066 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=19758325. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.608837124 A.U. after 11 cycles Convg = 0.7101D-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 0.000157695 -0.000076979 0.000244198 2 1 -0.000028197 -0.000200422 0.000317532 3 1 -0.000340618 -0.000209661 -0.000223250 4 6 -0.000004561 0.000423984 0.000335645 5 6 -0.000029000 0.000597601 -0.000138885 6 1 0.000085010 -0.000091352 0.000035088 7 1 -0.000083646 0.000181435 0.000044037 8 1 0.000207695 -0.000079960 0.000212435 9 1 -0.000034082 -0.000133251 -0.000083947 10 6 -0.000146699 0.000011006 -0.000047487 11 6 -0.000071491 0.000324960 -0.000175185 12 1 0.000284792 0.000225234 -0.000197856 13 1 -0.000832412 -0.000211508 0.000184983 14 1 0.000143998 -0.000395265 0.000027786 15 6 0.000422475 -0.000480416 -0.000236122 16 1 0.000269042 0.000114594 -0.000298971 ------------------------------------------------------------------- Cartesian Forces: Max 0.000832412 RMS 0.000258877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001930643 RMS 0.000443831 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= -3.11D-05 DEPred=-8.41D-05 R= 3.69D-01 Trust test= 3.69D-01 RLast= 1.44D-01 DXMaxT set to 3.62D-01 ITU= 0 1 0 Eigenvalues --- 0.00353 0.00561 0.00679 0.01684 0.01717 Eigenvalues --- 0.03192 0.03197 0.03203 0.03213 0.03539 Eigenvalues --- 0.04156 0.04753 0.05346 0.09611 0.10102 Eigenvalues --- 0.13019 0.13268 0.14534 0.15998 0.16000 Eigenvalues --- 0.16000 0.16001 0.16029 0.21487 0.21984 Eigenvalues --- 0.22005 0.23943 0.29025 0.30544 0.31906 Eigenvalues --- 0.34601 0.35083 0.35094 0.35440 0.36357 Eigenvalues --- 0.36401 0.36641 0.36798 0.37161 0.38641 Eigenvalues --- 0.62914 0.66299 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.97257200D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.58466 0.41534 Iteration 1 RMS(Cart)= 0.03138937 RMS(Int)= 0.00027224 Iteration 2 RMS(Cart)= 0.00039816 RMS(Int)= 0.00000356 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000356 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05836 -0.00036 -0.00013 -0.00026 -0.00039 2.05798 R2 2.05483 -0.00045 0.00011 -0.00086 -0.00075 2.05409 R3 2.52068 -0.00057 0.00067 -0.00177 -0.00110 2.51959 R4 2.90929 0.00033 0.00268 -0.00459 -0.00190 2.90739 R5 2.07412 -0.00007 -0.00096 0.00181 0.00085 2.07497 R6 2.08048 -0.00020 -0.00092 0.00152 0.00060 2.08108 R7 2.85023 -0.00023 0.00265 -0.00561 -0.00296 2.84727 R8 2.08031 -0.00017 -0.00093 0.00158 0.00066 2.08097 R9 2.08214 -0.00002 -0.00114 0.00224 0.00111 2.08325 R10 2.85100 0.00028 0.00320 -0.00576 -0.00256 2.84844 R11 2.52083 -0.00048 0.00060 -0.00155 -0.00095 2.51989 R12 2.06409 -0.00037 -0.00032 0.00010 -0.00021 2.06388 R13 2.05269 -0.00087 -0.00048 -0.00035 -0.00083 2.05186 R14 2.05517 -0.00039 0.00007 -0.00070 -0.00062 2.05455 R15 2.06445 -0.00033 -0.00055 0.00062 0.00007 2.06452 A1 2.03149 0.00010 -0.00107 0.00245 0.00138 2.03287 A2 2.12502 -0.00005 0.00058 -0.00132 -0.00074 2.12429 A3 2.12667 -0.00005 0.00049 -0.00113 -0.00065 2.12602 A4 1.92316 -0.00023 0.00048 0.00062 0.00109 1.92425 A5 1.87053 -0.00040 -0.00092 -0.00111 -0.00203 1.86850 A6 1.99765 0.00118 -0.00039 0.00432 0.00393 2.00158 A7 1.85483 0.00013 0.00173 -0.00444 -0.00271 1.85212 A8 1.91924 -0.00015 0.00111 0.00012 0.00122 1.92045 A9 1.89208 -0.00061 -0.00196 -0.00023 -0.00218 1.88990 A10 1.89560 -0.00053 -0.00023 -0.00168 -0.00191 1.89369 A11 1.90246 -0.00067 -0.00134 0.00164 0.00029 1.90275 A12 2.04454 0.00193 0.00118 0.00347 0.00464 2.04918 A13 1.82976 0.00014 0.00197 -0.00606 -0.00409 1.82567 A14 1.88489 -0.00071 -0.00179 0.00107 -0.00072 1.88417 A15 1.89468 -0.00033 0.00036 0.00043 0.00078 1.89547 A16 2.22296 0.00110 0.00148 -0.00003 0.00146 2.22442 A17 1.99217 -0.00037 -0.00214 0.00340 0.00126 1.99343 A18 2.06796 -0.00074 0.00063 -0.00339 -0.00275 2.06521 A19 2.13833 0.00011 0.00121 -0.00197 -0.00075 2.13758 A20 2.11311 -0.00022 0.00001 -0.00080 -0.00079 2.11232 A21 2.03161 0.00011 -0.00121 0.00276 0.00156 2.03316 A22 2.19056 0.00019 0.00001 0.00046 0.00048 2.19104 A23 2.07742 -0.00032 0.00184 -0.00470 -0.00286 2.07456 A24 2.01484 0.00013 -0.00188 0.00420 0.00232 2.01716 D1 0.03296 -0.00001 0.00021 0.00027 0.00047 0.03344 D2 -3.13923 -0.00010 -0.00090 -0.00089 -0.00179 -3.14102 D3 -3.10718 0.00001 -0.00048 0.00189 0.00140 -3.10578 D4 0.00381 -0.00009 -0.00159 0.00072 -0.00086 0.00295 D5 1.15906 0.00014 0.01604 0.02007 0.03610 1.19516 D6 -3.13991 -0.00032 0.01754 0.01290 0.03044 -3.10948 D7 -0.98097 0.00012 0.01778 0.01750 0.03527 -0.94570 D8 -0.85198 0.00033 0.01425 0.02562 0.03987 -0.81210 D9 1.13224 -0.00013 0.01576 0.01845 0.03421 1.16645 D10 -2.99200 0.00031 0.01599 0.02305 0.03904 -2.95296 D11 -2.95061 0.00065 0.01761 0.02401 0.04162 -2.90899 D12 -0.96639 0.00019 0.01911 0.01684 0.03595 -0.93044 D13 1.19255 0.00064 0.01935 0.02143 0.04079 1.23334 D14 -2.38943 -0.00029 -0.01236 0.01764 0.00527 -2.38416 D15 0.78178 -0.00019 -0.01135 0.01890 0.00755 0.78934 D16 -0.21383 0.00018 -0.01113 0.02183 0.01070 -0.20313 D17 2.95738 0.00028 -0.01011 0.02309 0.01298 2.97037 D18 1.80715 -0.00010 -0.00956 0.01645 0.00689 1.81404 D19 -1.30482 0.00000 -0.00855 0.01772 0.00917 -1.29565 D20 0.01296 0.00014 0.00644 0.00068 0.00712 0.02007 D21 3.14007 0.00001 0.00452 -0.00005 0.00447 -3.13865 D22 -2.13257 0.00004 0.00738 -0.00046 0.00693 -2.12565 D23 0.99454 -0.00009 0.00546 -0.00118 0.00428 0.99882 D24 2.17585 0.00040 0.00581 0.00586 0.01167 2.18752 D25 -0.98023 0.00027 0.00389 0.00513 0.00902 -0.97120 D26 -0.03566 0.00006 0.00024 -0.00059 -0.00035 -0.03601 D27 3.12419 -0.00006 -0.00109 -0.00003 -0.00111 3.12307 D28 3.12097 0.00019 0.00226 0.00011 0.00237 3.12333 D29 -0.00237 0.00008 0.00093 0.00068 0.00160 -0.00077 Item Value Threshold Converged? Maximum Force 0.001931 0.000450 NO RMS Force 0.000444 0.000300 NO Maximum Displacement 0.080882 0.001800 NO RMS Displacement 0.031408 0.001200 NO Predicted change in Energy=-5.669445D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.305814 0.711907 0.020840 2 1 0 2.354329 1.054623 -1.011723 3 1 0 3.006818 1.166913 0.715881 4 6 0 0.457791 -0.934304 -0.487090 5 6 0 -0.958964 -1.083094 0.094050 6 1 0 0.416672 -0.441166 -1.467288 7 1 0 0.839507 -1.950623 -0.671921 8 1 0 -1.512452 -1.813013 -0.517104 9 1 0 -0.891332 -1.549502 1.090641 10 6 0 -1.798870 0.163820 0.202720 11 6 0 -1.466266 1.400446 -0.169120 12 1 0 -2.792826 -0.000914 0.624286 13 1 0 -0.491086 1.643166 -0.580306 14 1 0 -2.164722 2.226133 -0.057558 15 6 0 1.433956 -0.218665 0.410209 16 1 0 1.425229 -0.527655 1.458064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089034 0.000000 3 H 1.086977 1.850126 0.000000 4 C 2.526498 2.797844 3.515650 0.000000 5 C 3.726414 4.095178 4.601808 1.538525 0.000000 6 H 2.667014 2.489868 3.749801 1.098028 2.177665 7 H 3.117538 3.382552 4.042557 1.101260 2.138649 8 H 4.609095 4.839419 5.551938 2.157519 1.101199 9 H 4.059580 4.662158 4.766018 2.165141 1.102408 10 C 4.145106 4.417857 4.936007 2.602736 1.507331 11 C 3.839109 3.927661 4.565769 3.042065 2.548448 12 H 5.183472 5.503080 5.916763 3.559900 2.194382 13 H 3.008533 2.937498 3.760618 2.748165 2.847131 14 H 4.720669 4.764944 5.335258 4.129218 3.525312 15 C 1.333307 2.119018 2.118291 1.506713 2.563837 16 H 2.092261 3.076797 2.433890 2.210187 2.802396 6 7 8 9 10 6 H 0.000000 7 H 1.757800 0.000000 8 H 2.550751 2.361062 0.000000 9 H 3.079332 2.502664 1.743581 0.000000 10 C 2.839641 3.492406 2.123217 2.132487 0.000000 11 C 2.936363 4.098666 3.232575 3.258794 1.333467 12 H 3.856083 4.321500 2.495162 2.496255 1.092156 13 H 2.440328 3.833300 3.604490 3.625657 2.124121 14 H 3.970569 5.181518 4.117200 4.146722 2.110622 15 C 2.146944 2.126983 3.476086 2.764250 3.261979 16 H 3.095538 2.627688 3.766086 2.558442 3.528291 11 12 13 14 15 11 C 0.000000 12 H 2.086400 0.000000 13 H 1.085800 3.074418 0.000000 14 H 1.087220 2.412294 1.847748 0.000000 15 C 3.371710 4.237798 2.855402 4.375652 0.000000 16 H 3.837453 4.331816 3.541141 4.771605 1.092498 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.299582 0.728635 -0.020589 2 1 0 -2.341585 1.083832 1.008034 3 1 0 -2.999589 1.180932 -0.718398 4 6 0 -0.462596 -0.925952 0.500002 5 6 0 0.950787 -1.092679 -0.084473 6 1 0 -0.413987 -0.421666 1.474168 7 1 0 -0.851546 -1.937000 0.698174 8 1 0 1.500824 -1.819688 0.533230 9 1 0 0.875814 -1.570221 -1.075248 10 6 0 1.799993 0.146239 -0.210866 11 6 0 1.478438 1.389723 0.147584 12 1 0 2.791060 -0.031236 -0.634059 13 1 0 0.506718 1.644907 0.559410 14 1 0 2.182901 2.208533 0.023773 15 6 0 -1.436469 -0.213264 -0.402124 16 1 0 -1.434046 -0.534606 -1.446291 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6427528 2.3547453 1.8340716 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2701214300 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=19758325. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.608882090 A.U. after 11 cycles Convg = 0.4617D-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 0.000174329 0.000314610 -0.000124564 2 1 0.000063796 -0.000044243 0.000225143 3 1 -0.000140808 -0.000023973 -0.000153032 4 6 0.000279867 -0.000286659 -0.000630254 5 6 -0.000498292 -0.000829271 0.000237633 6 1 0.000038076 -0.000166262 0.000305234 7 1 -0.000091597 0.000275429 0.000155956 8 1 0.000089646 0.000216119 0.000136901 9 1 0.000059684 0.000151728 -0.000301215 10 6 -0.000523161 0.000297647 0.000164025 11 6 0.000167632 0.000299377 -0.000047855 12 1 0.000274354 -0.000035097 -0.000106623 13 1 -0.000261650 0.000017007 0.000087824 14 1 0.000198220 -0.000140815 -0.000050245 15 6 0.000211139 0.000000242 0.000441300 16 1 -0.000041236 -0.000045837 -0.000340229 ------------------------------------------------------------------- Cartesian Forces: Max 0.000829271 RMS 0.000262651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000503330 RMS 0.000153813 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= -4.50D-05 DEPred=-5.67D-05 R= 7.93D-01 SS= 1.41D+00 RLast= 1.16D-01 DXNew= 6.0864D-01 3.4794D-01 Trust test= 7.93D-01 RLast= 1.16D-01 DXMaxT set to 3.62D-01 ITU= 1 0 1 0 Eigenvalues --- 0.00367 0.00507 0.00695 0.01682 0.01723 Eigenvalues --- 0.03195 0.03201 0.03203 0.03217 0.03522 Eigenvalues --- 0.04169 0.04955 0.05344 0.09644 0.10154 Eigenvalues --- 0.13065 0.13393 0.15417 0.15997 0.16000 Eigenvalues --- 0.16001 0.16013 0.16029 0.21526 0.21985 Eigenvalues --- 0.22057 0.26008 0.28943 0.30887 0.32691 Eigenvalues --- 0.34880 0.35093 0.35102 0.35502 0.36357 Eigenvalues --- 0.36440 0.36642 0.36804 0.37134 0.38122 Eigenvalues --- 0.62923 0.66848 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-3.08177539D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.81770 0.12405 0.05825 Iteration 1 RMS(Cart)= 0.00451995 RMS(Int)= 0.00000499 Iteration 2 RMS(Cart)= 0.00000921 RMS(Int)= 0.00000043 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05798 -0.00022 0.00005 -0.00064 -0.00059 2.05739 R2 2.05409 -0.00020 0.00015 -0.00068 -0.00053 2.05356 R3 2.51959 0.00025 0.00029 -0.00003 0.00026 2.51985 R4 2.90739 0.00050 0.00072 0.00092 0.00164 2.90903 R5 2.07497 -0.00035 -0.00029 -0.00060 -0.00089 2.07409 R6 2.08108 -0.00031 -0.00024 -0.00059 -0.00083 2.08025 R7 2.84727 0.00030 0.00091 -0.00002 0.00089 2.84816 R8 2.08097 -0.00026 -0.00025 -0.00046 -0.00071 2.08025 R9 2.08325 -0.00033 -0.00036 -0.00050 -0.00086 2.08239 R10 2.84844 0.00044 0.00091 0.00045 0.00137 2.84981 R11 2.51989 0.00019 0.00026 -0.00008 0.00018 2.52007 R12 2.06388 -0.00029 -0.00001 -0.00073 -0.00074 2.06314 R13 2.05186 -0.00027 0.00008 -0.00085 -0.00076 2.05110 R14 2.05455 -0.00024 0.00012 -0.00074 -0.00061 2.05393 R15 2.06452 -0.00031 -0.00009 -0.00072 -0.00081 2.06371 A1 2.03287 -0.00009 -0.00040 -0.00005 -0.00045 2.03242 A2 2.12429 0.00007 0.00022 0.00014 0.00036 2.12465 A3 2.12602 0.00002 0.00019 -0.00009 0.00009 2.12612 A4 1.92425 -0.00001 -0.00013 0.00010 -0.00003 1.92422 A5 1.86850 0.00003 0.00024 -0.00017 0.00007 1.86857 A6 2.00158 -0.00001 -0.00077 0.00092 0.00015 2.00173 A7 1.85212 0.00002 0.00074 -0.00034 0.00040 1.85252 A8 1.92045 -0.00002 -0.00007 -0.00009 -0.00015 1.92030 A9 1.88990 -0.00001 0.00012 -0.00054 -0.00041 1.88949 A10 1.89369 0.00007 0.00032 0.00010 0.00041 1.89410 A11 1.90275 -0.00003 -0.00024 -0.00053 -0.00077 1.90198 A12 2.04918 -0.00011 -0.00068 0.00075 0.00008 2.04925 A13 1.82567 0.00001 0.00102 -0.00069 0.00034 1.82600 A14 1.88417 0.00003 -0.00012 0.00018 0.00006 1.88423 A15 1.89547 0.00005 -0.00009 0.00002 -0.00007 1.89540 A16 2.22442 0.00002 -0.00006 0.00047 0.00041 2.22483 A17 1.99343 -0.00009 -0.00053 -0.00011 -0.00064 1.99279 A18 2.06521 0.00008 0.00059 -0.00035 0.00024 2.06545 A19 2.13758 0.00007 0.00031 0.00013 0.00044 2.13802 A20 2.11232 0.00003 0.00015 -0.00006 0.00009 2.11241 A21 2.03316 -0.00010 -0.00045 -0.00007 -0.00052 2.03264 A22 2.19104 0.00013 -0.00009 0.00059 0.00050 2.19155 A23 2.07456 0.00007 0.00078 -0.00033 0.00045 2.07500 A24 2.01716 -0.00019 -0.00069 -0.00023 -0.00092 2.01624 D1 0.03344 -0.00004 -0.00006 -0.00124 -0.00130 0.03214 D2 -3.14102 -0.00001 0.00020 -0.00028 -0.00008 -3.14110 D3 -3.10578 -0.00006 -0.00032 -0.00149 -0.00181 -3.10759 D4 0.00295 -0.00003 -0.00007 -0.00053 -0.00060 0.00236 D5 1.19516 -0.00001 -0.00433 -0.00071 -0.00504 1.19011 D6 -3.10948 0.00002 -0.00309 -0.00174 -0.00483 -3.11430 D7 -0.94570 -0.00003 -0.00394 -0.00158 -0.00552 -0.95122 D8 -0.81210 -0.00005 -0.00527 -0.00027 -0.00554 -0.81764 D9 1.16645 -0.00002 -0.00403 -0.00130 -0.00532 1.16113 D10 -2.95296 -0.00007 -0.00487 -0.00114 -0.00602 -2.95897 D11 -2.90899 -0.00006 -0.00512 -0.00004 -0.00516 -2.91415 D12 -0.93044 -0.00002 -0.00387 -0.00107 -0.00494 -0.93539 D13 1.23334 -0.00007 -0.00472 -0.00091 -0.00564 1.22770 D14 -2.38416 0.00009 -0.00270 0.00900 0.00631 -2.37785 D15 0.78934 0.00005 -0.00297 0.00808 0.00511 0.79445 D16 -0.20313 0.00005 -0.00351 0.00977 0.00626 -0.19687 D17 2.97037 0.00002 -0.00379 0.00884 0.00506 2.97542 D18 1.81404 0.00006 -0.00260 0.00902 0.00642 1.82046 D19 -1.29565 0.00003 -0.00287 0.00809 0.00522 -1.29043 D20 0.02007 0.00002 -0.00039 0.00020 -0.00019 0.01988 D21 -3.13865 0.00003 -0.00018 0.00021 0.00003 -3.13861 D22 -2.12565 -0.00002 -0.00023 -0.00062 -0.00085 -2.12649 D23 0.99882 0.00000 -0.00001 -0.00061 -0.00062 0.99820 D24 2.18752 -0.00007 -0.00131 0.00008 -0.00124 2.18628 D25 -0.97120 -0.00005 -0.00110 0.00009 -0.00101 -0.97221 D26 -0.03601 0.00002 0.00010 0.00048 0.00057 -0.03543 D27 3.12307 0.00000 0.00005 -0.00003 0.00002 3.12309 D28 3.12333 0.00000 -0.00011 0.00046 0.00035 3.12368 D29 -0.00077 -0.00001 -0.00016 -0.00004 -0.00021 -0.00098 Item Value Threshold Converged? Maximum Force 0.000503 0.000450 NO RMS Force 0.000154 0.000300 YES Maximum Displacement 0.013802 0.001800 NO RMS Displacement 0.004519 0.001200 NO Predicted change in Energy=-4.104346D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.302019 0.715027 0.019815 2 1 0 2.349287 1.057961 -1.012406 3 1 0 3.000944 1.173082 0.714511 4 6 0 0.458505 -0.937928 -0.486932 5 6 0 -0.960042 -1.084485 0.092708 6 1 0 0.419084 -0.448470 -1.468518 7 1 0 0.840453 -1.954541 -0.666995 8 1 0 -1.514503 -1.812273 -0.519423 9 1 0 -0.893718 -1.551768 1.088474 10 6 0 -1.797734 0.164698 0.202446 11 6 0 -1.462390 1.401474 -0.166763 12 1 0 -2.792011 0.000865 0.622590 13 1 0 -0.486946 1.643422 -0.576705 14 1 0 -2.159185 2.228055 -0.054588 15 6 0 1.433734 -0.218946 0.409501 16 1 0 1.426097 -0.528101 1.456870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088723 0.000000 3 H 1.086698 1.849365 0.000000 4 C 2.527370 2.799063 3.516223 0.000000 5 C 3.726205 4.094265 4.601375 1.539394 0.000000 6 H 2.667266 2.490594 3.749806 1.097559 2.178056 7 H 3.120013 3.386895 4.044540 1.100822 2.139141 8 H 4.609108 4.838404 5.551955 2.158309 1.100821 9 H 4.061173 4.662774 4.767918 2.164996 1.101954 10 C 4.140555 4.412659 4.930148 2.604157 1.508055 11 C 3.831031 3.919437 4.555234 3.043870 2.549446 12 H 5.179045 5.497600 5.911080 3.560649 2.194281 13 H 2.999346 2.928619 3.748844 2.750509 2.848405 14 H 4.711383 4.755297 5.322726 4.130698 3.525983 15 C 1.333447 2.119091 2.118235 1.507183 2.565089 16 H 2.092304 3.076556 2.434186 2.209652 2.804311 6 7 8 9 10 6 H 0.000000 7 H 1.757339 0.000000 8 H 2.549412 2.363860 0.000000 9 H 3.078786 2.500249 1.743150 0.000000 10 C 2.842952 3.493870 2.123612 2.132732 0.000000 11 C 2.942244 4.100750 3.233459 3.258934 1.333562 12 H 3.858207 4.322202 2.494732 2.496244 1.091764 13 H 2.447903 3.836075 3.605688 3.625952 2.124116 14 H 3.976236 5.183336 4.117759 4.146692 2.110487 15 C 2.146894 2.126762 3.477599 2.766668 3.260742 16 H 3.094885 2.624598 3.768550 2.562255 3.527980 11 12 13 14 15 11 C 0.000000 12 H 2.086307 0.000000 13 H 1.085395 3.074025 0.000000 14 H 1.086895 2.412346 1.846831 0.000000 15 C 3.368290 4.236820 2.851320 4.371757 0.000000 16 H 3.834424 4.332236 3.537043 4.768139 1.092071 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.296327 0.729774 -0.019508 2 1 0 -2.337809 1.083553 1.009296 3 1 0 -2.994348 1.185566 -0.716595 4 6 0 -0.462652 -0.930720 0.498177 5 6 0 0.952924 -1.093067 -0.084510 6 1 0 -0.416600 -0.431549 1.474569 7 1 0 -0.851042 -1.942756 0.689869 8 1 0 1.504344 -1.818410 0.533245 9 1 0 0.880076 -1.570022 -1.075221 10 6 0 1.798888 0.149065 -0.209733 11 6 0 1.473346 1.391853 0.147878 12 1 0 2.790614 -0.025972 -0.631386 13 1 0 0.500960 1.644764 0.558469 14 1 0 2.175480 2.212372 0.024998 15 6 0 -1.435827 -0.214156 -0.402415 16 1 0 -1.433790 -0.534038 -1.446584 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6279743 2.3601282 1.8352585 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2704367808 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=19758325. SCF Done: E(RB3LYP) = -234.608887074 A.U. after 8 cycles Convg = 0.5281D-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 -0.000034366 0.000053276 -0.000026280 2 1 0.000026479 -0.000004905 0.000012593 3 1 0.000000881 0.000001733 -0.000003296 4 6 0.000098038 -0.000034430 -0.000219457 5 6 -0.000135992 -0.000191798 0.000134455 6 1 0.000007627 -0.000006146 0.000054142 7 1 -0.000058977 0.000021612 0.000079332 8 1 0.000044643 0.000072214 -0.000013811 9 1 0.000022612 0.000056852 -0.000043498 10 6 -0.000074486 0.000097026 0.000004185 11 6 0.000045444 -0.000003635 -0.000011741 12 1 0.000034875 -0.000040726 -0.000006019 13 1 -0.000009507 0.000011963 0.000001164 14 1 0.000009486 0.000004975 0.000000950 15 6 0.000016053 0.000026642 0.000086529 16 1 0.000007191 -0.000064653 -0.000049249 ------------------------------------------------------------------- Cartesian Forces: Max 0.000219457 RMS 0.000064517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000083724 RMS 0.000029581 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= -4.98D-06 DEPred=-4.10D-06 R= 1.21D+00 SS= 1.41D+00 RLast= 2.19D-02 DXNew= 6.0864D-01 6.5781D-02 Trust test= 1.21D+00 RLast= 2.19D-02 DXMaxT set to 3.62D-01 ITU= 1 1 0 1 0 Eigenvalues --- 0.00339 0.00421 0.00699 0.01686 0.01737 Eigenvalues --- 0.03182 0.03202 0.03205 0.03214 0.03558 Eigenvalues --- 0.04243 0.04831 0.05350 0.09684 0.10134 Eigenvalues --- 0.13077 0.13412 0.14956 0.15990 0.15998 Eigenvalues --- 0.16000 0.16029 0.16051 0.21575 0.21945 Eigenvalues --- 0.22052 0.25450 0.28902 0.30906 0.32929 Eigenvalues --- 0.34524 0.35074 0.35106 0.35480 0.36354 Eigenvalues --- 0.36419 0.36641 0.36806 0.37210 0.39319 Eigenvalues --- 0.62914 0.67319 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-2.23905431D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.33438 -0.29883 -0.01994 -0.01561 Iteration 1 RMS(Cart)= 0.00417916 RMS(Int)= 0.00000993 Iteration 2 RMS(Cart)= 0.00001377 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05739 -0.00001 -0.00021 0.00006 -0.00015 2.05724 R2 2.05356 0.00000 -0.00021 0.00009 -0.00012 2.05344 R3 2.51985 0.00004 0.00002 0.00004 0.00006 2.51991 R4 2.90903 0.00008 0.00038 0.00013 0.00051 2.90954 R5 2.07409 -0.00005 -0.00023 -0.00004 -0.00027 2.07382 R6 2.08025 -0.00005 -0.00022 -0.00006 -0.00028 2.07997 R7 2.84816 0.00003 0.00009 -0.00002 0.00007 2.84824 R8 2.08025 -0.00006 -0.00018 -0.00012 -0.00030 2.07995 R9 2.08239 -0.00006 -0.00020 -0.00008 -0.00028 2.08211 R10 2.84981 0.00005 0.00025 -0.00002 0.00022 2.85003 R11 2.52007 0.00002 0.00000 0.00002 0.00002 2.52009 R12 2.06314 -0.00003 -0.00024 0.00002 -0.00022 2.06292 R13 2.05110 -0.00001 -0.00027 0.00009 -0.00018 2.05092 R14 2.05393 0.00000 -0.00023 0.00009 -0.00014 2.05380 R15 2.06371 -0.00003 -0.00025 0.00003 -0.00022 2.06350 A1 2.03242 -0.00002 -0.00006 -0.00007 -0.00013 2.03229 A2 2.12465 0.00002 0.00007 0.00013 0.00020 2.12485 A3 2.12612 -0.00001 -0.00001 -0.00006 -0.00007 2.12604 A4 1.92422 0.00001 0.00001 0.00011 0.00012 1.92433 A5 1.86857 -0.00002 -0.00001 -0.00042 -0.00044 1.86814 A6 2.00173 -0.00006 0.00020 -0.00046 -0.00026 2.00147 A7 1.85252 0.00002 -0.00003 0.00065 0.00062 1.85314 A8 1.92030 0.00001 -0.00005 0.00014 0.00009 1.92039 A9 1.88949 0.00002 -0.00014 0.00007 -0.00007 1.88942 A10 1.89410 -0.00001 0.00008 -0.00040 -0.00032 1.89378 A11 1.90198 0.00000 -0.00020 0.00011 -0.00009 1.90189 A12 2.04925 -0.00004 0.00015 -0.00032 -0.00018 2.04908 A13 1.82600 0.00003 -0.00011 0.00067 0.00056 1.82656 A14 1.88423 0.00002 0.00006 -0.00009 -0.00003 1.88420 A15 1.89540 0.00002 -0.00001 0.00015 0.00014 1.89555 A16 2.22483 -0.00002 0.00013 -0.00013 0.00000 2.22483 A17 1.99279 -0.00004 -0.00009 -0.00027 -0.00036 1.99243 A18 2.06545 0.00006 -0.00004 0.00041 0.00036 2.06581 A19 2.13802 0.00001 0.00007 0.00005 0.00012 2.13814 A20 2.11241 0.00000 0.00000 -0.00003 -0.00003 2.11238 A21 2.03264 -0.00001 -0.00007 -0.00002 -0.00009 2.03255 A22 2.19155 0.00002 0.00018 0.00006 0.00025 2.19180 A23 2.07500 0.00003 -0.00002 0.00022 0.00020 2.07520 A24 2.01624 -0.00006 -0.00015 -0.00030 -0.00045 2.01579 D1 0.03214 -0.00001 -0.00042 -0.00030 -0.00072 0.03142 D2 -3.14110 -0.00002 -0.00006 -0.00072 -0.00078 3.14131 D3 -3.10759 0.00000 -0.00054 0.00025 -0.00028 -3.10788 D4 0.00236 0.00000 -0.00017 -0.00017 -0.00034 0.00202 D5 1.19011 0.00000 -0.00101 0.00153 0.00052 1.19064 D6 -3.11430 0.00002 -0.00119 0.00216 0.00097 -3.11333 D7 -0.95122 0.00002 -0.00126 0.00221 0.00095 -0.95027 D8 -0.81764 -0.00003 -0.00097 0.00094 -0.00003 -0.81767 D9 1.16113 0.00000 -0.00116 0.00157 0.00042 1.16154 D10 -2.95897 -0.00001 -0.00122 0.00162 0.00040 -2.95858 D11 -2.91415 -0.00001 -0.00091 0.00144 0.00053 -2.91362 D12 -0.93539 0.00001 -0.00109 0.00208 0.00098 -0.93440 D13 1.22770 0.00000 -0.00116 0.00213 0.00096 1.22866 D14 -2.37785 0.00002 0.00276 0.00490 0.00766 -2.37019 D15 0.79445 0.00002 0.00240 0.00529 0.00770 0.80215 D16 -0.19687 0.00001 0.00289 0.00479 0.00768 -0.18919 D17 2.97542 0.00001 0.00253 0.00519 0.00773 2.98315 D18 1.82046 0.00006 0.00275 0.00568 0.00843 1.82889 D19 -1.29043 0.00006 0.00239 0.00608 0.00847 -1.28196 D20 0.01988 -0.00001 -0.00005 0.00011 0.00006 0.01994 D21 -3.13861 0.00000 0.00000 0.00004 0.00004 -3.13857 D22 -2.12649 0.00003 -0.00031 0.00095 0.00064 -2.12586 D23 0.99820 0.00003 -0.00026 0.00088 0.00062 0.99882 D24 2.18628 -0.00002 -0.00022 0.00014 -0.00008 2.18621 D25 -0.97221 -0.00002 -0.00016 0.00007 -0.00009 -0.97231 D26 -0.03543 0.00000 0.00017 0.00001 0.00018 -0.03525 D27 3.12309 0.00000 0.00001 0.00003 0.00004 3.12313 D28 3.12368 0.00000 0.00012 0.00009 0.00020 3.12389 D29 -0.00098 0.00000 -0.00005 0.00011 0.00006 -0.00092 Item Value Threshold Converged? Maximum Force 0.000084 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.015233 0.001800 NO RMS Displacement 0.004180 0.001200 NO Predicted change in Energy=-8.656488D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.298383 0.717494 0.021089 2 1 0 2.341226 1.065476 -1.009553 3 1 0 2.998044 1.174565 0.715592 4 6 0 0.458587 -0.939543 -0.486966 5 6 0 -0.960101 -1.084466 0.093449 6 1 0 0.419391 -0.450225 -1.468472 7 1 0 0.839067 -1.956663 -0.666361 8 1 0 -1.515129 -1.812044 -0.518135 9 1 0 -0.893669 -1.550737 1.089517 10 6 0 -1.796663 0.165706 0.202166 11 6 0 -1.460319 1.401778 -0.168524 12 1 0 -2.790746 0.002876 0.622857 13 1 0 -0.484990 1.642456 -0.579240 14 1 0 -2.156270 2.229054 -0.056937 15 6 0 1.434788 -0.221505 0.409231 16 1 0 1.431998 -0.536151 1.454869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088646 0.000000 3 H 1.086634 1.849172 0.000000 4 C 2.527597 2.799558 3.516311 0.000000 5 C 3.724248 4.091164 4.599695 1.539662 0.000000 6 H 2.667015 2.490262 3.749603 1.097416 2.178270 7 H 3.123029 3.392283 4.046673 1.100673 2.138936 8 H 4.607841 4.836639 5.550733 2.158189 1.100664 9 H 4.059016 4.659958 4.765765 2.165052 1.101804 10 C 4.136020 4.404540 4.926522 2.604348 1.508173 11 C 3.825185 3.907963 4.550855 3.043910 2.549561 12 H 5.174171 5.489173 5.906906 3.560621 2.194048 13 H 2.993847 2.916432 3.745269 2.750558 2.848569 14 H 4.704767 4.742242 5.317490 4.130667 3.526025 15 C 1.333481 2.119174 2.118169 1.507221 2.565134 16 H 2.092361 3.076569 2.434251 2.209294 2.806467 6 7 8 9 10 6 H 0.000000 7 H 1.757516 0.000000 8 H 2.549521 2.363286 0.000000 9 H 3.078727 2.500052 1.743284 0.000000 10 C 2.842763 3.493689 2.123580 2.132830 0.000000 11 C 2.941614 4.100506 3.233247 3.259003 1.333572 12 H 3.857971 4.321738 2.494594 2.496074 1.091648 13 H 2.447030 3.835932 3.605342 3.626051 2.124117 14 H 3.975550 5.183017 4.117553 4.146726 2.110416 15 C 2.146884 2.126630 3.477331 2.766109 3.261148 16 H 3.094944 2.620886 3.769112 2.563512 3.533571 11 12 13 14 15 11 C 0.000000 12 H 2.086444 0.000000 13 H 1.085301 3.074048 0.000000 14 H 1.086823 2.412581 1.846638 0.000000 15 C 3.369049 4.236876 2.852538 4.372442 0.000000 16 H 3.841416 4.337553 3.543837 4.775729 1.091957 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.292521 0.732549 -0.020292 2 1 0 -2.328944 1.092277 1.006557 3 1 0 -2.991596 1.186823 -0.717215 4 6 0 -0.462545 -0.931770 0.499298 5 6 0 0.952843 -1.093230 -0.084797 6 1 0 -0.416123 -0.431848 1.475128 7 1 0 -0.849513 -1.944099 0.691462 8 1 0 1.505059 -1.817882 0.532776 9 1 0 0.879292 -1.570075 -1.075343 10 6 0 1.797797 0.149675 -0.210604 11 6 0 1.471624 1.392158 0.147533 12 1 0 2.789081 -0.024892 -0.633188 13 1 0 0.499606 1.644321 0.559204 14 1 0 2.172971 2.213171 0.024104 15 6 0 -1.437082 -0.216830 -0.401178 16 1 0 -1.440532 -0.543108 -1.443243 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6193158 2.3638978 1.8365841 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2875469680 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=19758325. SCF Done: E(RB3LYP) = -234.608888203 A.U. after 8 cycles Convg = 0.6448D-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 -0.000046789 -0.000045011 0.000022116 2 1 0.000002351 0.000006693 -0.000037714 3 1 0.000028500 0.000023600 0.000030603 4 6 0.000039313 0.000020368 -0.000023590 5 6 -0.000007320 0.000014872 0.000023067 6 1 -0.000004556 0.000012938 -0.000017993 7 1 0.000001534 -0.000033766 0.000014857 8 1 -0.000016242 -0.000006561 -0.000029933 9 1 0.000000956 0.000007435 0.000018564 10 6 0.000039491 0.000035159 -0.000016155 11 6 -0.000019269 -0.000064181 0.000007663 12 1 -0.000041707 -0.000006301 0.000024950 13 1 0.000038082 0.000012665 -0.000007898 14 1 -0.000029520 0.000041590 0.000004309 15 6 0.000013172 0.000014979 -0.000053027 16 1 0.000002005 -0.000034479 0.000040182 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064181 RMS 0.000027235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000050439 RMS 0.000018882 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.13D-06 DEPred=-8.66D-07 R= 1.30D+00 SS= 1.41D+00 RLast= 1.97D-02 DXNew= 6.0864D-01 5.9169D-02 Trust test= 1.30D+00 RLast= 1.97D-02 DXMaxT set to 3.62D-01 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00234 0.00415 0.00707 0.01689 0.01735 Eigenvalues --- 0.03165 0.03202 0.03208 0.03225 0.03558 Eigenvalues --- 0.04213 0.04851 0.05342 0.09680 0.10168 Eigenvalues --- 0.13088 0.13403 0.14935 0.15997 0.16000 Eigenvalues --- 0.16023 0.16035 0.16061 0.21545 0.21880 Eigenvalues --- 0.22106 0.25790 0.28934 0.30918 0.32949 Eigenvalues --- 0.34881 0.35103 0.35159 0.35470 0.36358 Eigenvalues --- 0.36476 0.36646 0.36806 0.37389 0.42013 Eigenvalues --- 0.62919 0.67655 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-5.23617941D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.37256 -0.41903 0.05908 -0.01290 0.00030 Iteration 1 RMS(Cart)= 0.00213489 RMS(Int)= 0.00000265 Iteration 2 RMS(Cart)= 0.00000386 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05724 0.00004 -0.00003 0.00011 0.00008 2.05732 R2 2.05344 0.00005 -0.00003 0.00014 0.00011 2.05355 R3 2.51991 -0.00002 0.00000 -0.00004 -0.00004 2.51988 R4 2.90954 0.00004 0.00009 0.00019 0.00028 2.90982 R5 2.07382 0.00002 -0.00005 0.00007 0.00002 2.07383 R6 2.07997 0.00003 -0.00006 0.00011 0.00005 2.08002 R7 2.84824 -0.00001 -0.00005 -0.00005 -0.00009 2.84814 R8 2.07995 0.00003 -0.00007 0.00013 0.00006 2.08001 R9 2.08211 0.00002 -0.00005 0.00006 0.00001 2.08211 R10 2.85003 0.00002 -0.00001 0.00008 0.00007 2.85011 R11 2.52009 -0.00002 -0.00001 -0.00003 -0.00004 2.52004 R12 2.06292 0.00005 -0.00005 0.00016 0.00011 2.06302 R13 2.05092 0.00004 -0.00004 0.00011 0.00007 2.05100 R14 2.05380 0.00005 -0.00003 0.00014 0.00011 2.05391 R15 2.06350 0.00005 -0.00004 0.00015 0.00011 2.06361 A1 2.03229 0.00000 -0.00001 0.00001 0.00000 2.03229 A2 2.12485 -0.00001 0.00005 -0.00008 -0.00003 2.12482 A3 2.12604 0.00001 -0.00004 0.00007 0.00003 2.12608 A4 1.92433 0.00000 0.00006 -0.00002 0.00004 1.92437 A5 1.86814 0.00000 -0.00019 0.00006 -0.00013 1.86800 A6 2.00147 -0.00002 -0.00005 -0.00009 -0.00015 2.00132 A7 1.85314 0.00001 0.00018 0.00005 0.00023 1.85337 A8 1.92039 0.00001 0.00006 0.00009 0.00014 1.92053 A9 1.88942 0.00000 -0.00004 -0.00007 -0.00011 1.88930 A10 1.89378 -0.00001 -0.00016 0.00005 -0.00011 1.89367 A11 1.90189 -0.00001 0.00000 -0.00007 -0.00006 1.90182 A12 2.04908 0.00005 -0.00001 0.00023 0.00022 2.04930 A13 1.82656 0.00001 0.00014 0.00001 0.00015 1.82672 A14 1.88420 -0.00002 -0.00002 -0.00009 -0.00011 1.88409 A15 1.89555 -0.00002 0.00007 -0.00016 -0.00009 1.89545 A16 2.22483 0.00002 0.00000 0.00009 0.00009 2.22492 A17 1.99243 -0.00001 -0.00009 0.00001 -0.00008 1.99234 A18 2.06581 -0.00001 0.00009 -0.00010 -0.00001 2.06581 A19 2.13814 0.00000 0.00002 -0.00001 0.00001 2.13815 A20 2.11238 0.00000 -0.00003 0.00003 0.00001 2.11238 A21 2.03255 0.00000 0.00001 -0.00003 -0.00002 2.03253 A22 2.19180 0.00001 0.00008 0.00006 0.00013 2.19193 A23 2.07520 0.00001 0.00002 0.00002 0.00004 2.07524 A24 2.01579 -0.00001 -0.00010 -0.00006 -0.00016 2.01563 D1 0.03142 0.00000 -0.00020 -0.00021 -0.00041 0.03100 D2 3.14131 0.00000 -0.00031 0.00022 -0.00009 3.14122 D3 -3.10788 -0.00001 0.00000 -0.00057 -0.00057 -3.10844 D4 0.00202 -0.00001 -0.00011 -0.00013 -0.00024 0.00178 D5 1.19064 0.00000 0.00090 -0.00007 0.00083 1.19146 D6 -3.11333 0.00000 0.00098 -0.00007 0.00091 -3.11242 D7 -0.95027 0.00001 0.00107 -0.00016 0.00090 -0.94936 D8 -0.81767 -0.00001 0.00076 -0.00015 0.00060 -0.81707 D9 1.16154 0.00000 0.00084 -0.00015 0.00069 1.16224 D10 -2.95858 0.00000 0.00093 -0.00025 0.00068 -2.95789 D11 -2.91362 0.00001 0.00098 -0.00004 0.00093 -2.91269 D12 -0.93440 0.00001 0.00106 -0.00004 0.00102 -0.93338 D13 1.22866 0.00001 0.00115 -0.00014 0.00101 1.22968 D14 -2.37019 0.00001 0.00262 0.00126 0.00388 -2.36631 D15 0.80215 0.00000 0.00272 0.00084 0.00356 0.80570 D16 -0.18919 0.00000 0.00270 0.00123 0.00393 -0.18526 D17 2.98315 0.00000 0.00280 0.00081 0.00361 2.98676 D18 1.82889 0.00002 0.00292 0.00130 0.00422 1.83311 D19 -1.28196 0.00002 0.00302 0.00088 0.00390 -1.27805 D20 0.01994 0.00000 0.00012 0.00044 0.00056 0.02050 D21 -3.13857 0.00000 0.00007 0.00036 0.00043 -3.13814 D22 -2.12586 0.00000 0.00037 0.00027 0.00064 -2.12522 D23 0.99882 0.00000 0.00032 0.00019 0.00051 0.99933 D24 2.18621 0.00001 0.00018 0.00038 0.00056 2.18677 D25 -0.97231 0.00000 0.00013 0.00031 0.00043 -0.97187 D26 -0.03525 -0.00001 0.00004 -0.00030 -0.00026 -0.03551 D27 3.12313 0.00000 0.00000 -0.00018 -0.00018 3.12295 D28 3.12389 0.00000 0.00009 -0.00022 -0.00013 3.12376 D29 -0.00092 0.00000 0.00005 -0.00010 -0.00005 -0.00097 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.008607 0.001800 NO RMS Displacement 0.002135 0.001200 NO Predicted change in Energy=-1.537543D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.297062 0.718278 0.021989 2 1 0 2.337550 1.069067 -1.007842 3 1 0 2.997099 1.174809 0.716559 4 6 0 0.458786 -0.940170 -0.487079 5 6 0 -0.959938 -1.084138 0.093875 6 1 0 0.419653 -0.450635 -1.468489 7 1 0 0.838399 -1.957633 -0.666542 8 1 0 -1.515384 -1.811850 -0.517226 9 1 0 -0.893356 -1.549790 1.090225 10 6 0 -1.796219 0.166307 0.202149 11 6 0 -1.460059 1.402015 -0.169838 12 1 0 -2.790083 0.003901 0.623665 13 1 0 -0.484919 1.642319 -0.581323 14 1 0 -2.155938 2.229469 -0.058548 15 6 0 1.435701 -0.223172 0.409089 16 1 0 1.435243 -0.540705 1.453918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088689 0.000000 3 H 1.086692 1.849256 0.000000 4 C 2.527619 2.799639 3.516378 0.000000 5 C 3.723160 4.089437 4.598774 1.539809 0.000000 6 H 2.666936 2.489983 3.749631 1.097425 2.178435 7 H 3.124464 3.394827 4.047857 1.100701 2.138982 8 H 4.607282 4.835854 5.550213 2.158260 1.100695 9 H 4.057589 4.658224 4.764316 2.165136 1.101807 10 C 4.134256 4.400806 4.925199 2.604684 1.508211 11 C 3.823643 3.903196 4.550118 3.044412 2.549632 12 H 5.172175 5.485346 5.905178 3.560924 2.194069 13 H 2.992867 2.911506 3.745332 2.751130 2.848701 14 H 4.703125 4.736995 5.316661 4.131227 3.526136 15 C 1.333461 2.119176 2.118219 1.507171 2.565094 16 H 2.092413 3.076652 2.434355 2.209187 2.807477 6 7 8 9 10 6 H 0.000000 7 H 1.757700 0.000000 8 H 2.549937 2.363016 0.000000 9 H 3.078823 2.500309 1.743414 0.000000 10 C 2.842840 3.493846 2.123553 2.132798 0.000000 11 C 2.941449 4.100836 3.233059 3.259151 1.333549 12 H 3.858254 4.321821 2.494683 2.495838 1.091704 13 H 2.446584 3.836416 3.605170 3.626355 2.124134 14 H 3.975495 5.183390 4.117397 4.146877 2.110449 15 C 2.146949 2.126524 3.477192 2.765569 3.261874 16 H 3.095157 2.619209 3.769273 2.563766 3.536826 11 12 13 14 15 11 C 0.000000 12 H 2.086465 0.000000 13 H 1.085340 3.074116 0.000000 14 H 1.086882 2.412614 1.846711 0.000000 15 C 3.370729 4.237317 2.854778 4.374243 0.000000 16 H 3.846234 4.340426 3.548919 4.781004 1.092015 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.290797 0.734388 -0.020903 2 1 0 -2.324327 1.097557 1.004878 3 1 0 -2.990285 1.188008 -0.717930 4 6 0 -0.462932 -0.931832 0.500135 5 6 0 0.952222 -1.093358 -0.084897 6 1 0 -0.416003 -0.431101 1.475537 7 1 0 -0.849432 -1.944211 0.693137 8 1 0 1.504734 -1.818020 0.532457 9 1 0 0.877963 -1.570176 -1.075407 10 6 0 1.797424 0.149359 -0.211337 11 6 0 1.472132 1.391865 0.147432 12 1 0 2.788264 -0.025513 -0.634983 13 1 0 0.500562 1.644367 0.560053 14 1 0 2.173744 2.212661 0.023540 15 6 0 -1.438173 -0.218044 -0.400408 16 1 0 -1.444483 -0.547836 -1.441414 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6158015 2.3648038 1.8368260 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2841582074 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=19758325. SCF Done: E(RB3LYP) = -234.608888339 A.U. after 8 cycles Convg = 0.4795D-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 -0.000009559 -0.000010984 0.000013950 2 1 0.000002573 -0.000001294 -0.000009190 3 1 0.000009665 -0.000000509 0.000002478 4 6 0.000002002 0.000002273 0.000004201 5 6 0.000011046 0.000012959 0.000005134 6 1 -0.000002851 0.000005042 -0.000006805 7 1 -0.000007636 -0.000010442 -0.000005408 8 1 -0.000008281 -0.000000645 -0.000008850 9 1 -0.000003164 -0.000004218 0.000005452 10 6 0.000022728 0.000003490 -0.000008602 11 6 -0.000011083 -0.000013628 0.000004858 12 1 -0.000009561 -0.000002005 0.000007199 13 1 0.000012947 0.000005417 -0.000002792 14 1 -0.000000954 0.000012136 0.000001924 15 6 -0.000006918 0.000013809 -0.000013198 16 1 -0.000000954 -0.000011399 0.000009648 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022728 RMS 0.000008538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000013781 RMS 0.000005264 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= -1.36D-07 DEPred=-1.54D-07 R= 8.87D-01 Trust test= 8.87D-01 RLast= 9.93D-03 DXMaxT set to 3.62D-01 ITU= 0 1 1 1 0 1 0 Eigenvalues --- 0.00231 0.00413 0.00704 0.01690 0.01747 Eigenvalues --- 0.03154 0.03203 0.03218 0.03236 0.03573 Eigenvalues --- 0.04208 0.04887 0.05338 0.09647 0.10178 Eigenvalues --- 0.13122 0.13402 0.14846 0.16000 0.16009 Eigenvalues --- 0.16015 0.16030 0.16080 0.21474 0.21864 Eigenvalues --- 0.22168 0.25610 0.29027 0.30913 0.33309 Eigenvalues --- 0.34646 0.35101 0.35112 0.35468 0.36357 Eigenvalues --- 0.36425 0.36633 0.36806 0.37096 0.38958 Eigenvalues --- 0.62918 0.69580 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-4.02245480D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.04387 -0.01438 -0.06413 0.03316 0.00148 Iteration 1 RMS(Cart)= 0.00026389 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05732 0.00001 0.00002 0.00001 0.00003 2.05735 R2 2.05355 0.00001 0.00002 0.00000 0.00002 2.05357 R3 2.51988 0.00000 -0.00001 0.00000 -0.00001 2.51987 R4 2.90982 -0.00001 -0.00003 0.00001 -0.00002 2.90980 R5 2.07383 0.00001 0.00002 -0.00001 0.00002 2.07385 R6 2.08002 0.00001 0.00002 0.00000 0.00002 2.08005 R7 2.84814 0.00000 -0.00003 0.00003 0.00000 2.84814 R8 2.08001 0.00001 0.00002 0.00001 0.00003 2.08004 R9 2.08211 0.00001 0.00002 0.00000 0.00002 2.08213 R10 2.85011 -0.00001 -0.00003 0.00002 -0.00002 2.85009 R11 2.52004 0.00000 -0.00001 0.00000 0.00000 2.52004 R12 2.06302 0.00001 0.00002 0.00001 0.00003 2.06306 R13 2.05100 0.00001 0.00003 0.00001 0.00003 2.05103 R14 2.05391 0.00001 0.00002 0.00000 0.00003 2.05394 R15 2.06361 0.00001 0.00003 0.00001 0.00003 2.06364 A1 2.03229 0.00000 0.00001 -0.00003 -0.00002 2.03227 A2 2.12482 0.00000 -0.00001 -0.00002 -0.00003 2.12479 A3 2.12608 0.00001 0.00000 0.00005 0.00004 2.12612 A4 1.92437 0.00000 0.00000 -0.00001 0.00000 1.92437 A5 1.86800 0.00000 -0.00002 -0.00002 -0.00003 1.86797 A6 2.00132 -0.00001 -0.00003 -0.00005 -0.00008 2.00124 A7 1.85337 0.00000 0.00002 0.00000 0.00002 1.85339 A8 1.92053 0.00001 0.00001 0.00001 0.00003 1.92056 A9 1.88930 0.00001 0.00001 0.00007 0.00008 1.88938 A10 1.89367 0.00000 -0.00003 0.00004 0.00001 1.89368 A11 1.90182 0.00000 0.00002 0.00000 0.00002 1.90184 A12 2.04930 0.00000 0.00000 -0.00001 -0.00002 2.04928 A13 1.82672 0.00000 0.00002 0.00000 0.00002 1.82673 A14 1.88409 0.00000 -0.00001 -0.00004 -0.00004 1.88404 A15 1.89545 0.00000 0.00000 0.00002 0.00002 1.89547 A16 2.22492 0.00001 -0.00001 0.00004 0.00002 2.22494 A17 1.99234 -0.00001 0.00001 -0.00004 -0.00004 1.99231 A18 2.06581 0.00000 0.00001 0.00000 0.00001 2.06582 A19 2.13815 0.00000 -0.00001 0.00001 0.00000 2.13815 A20 2.11238 0.00000 0.00000 0.00003 0.00003 2.11241 A21 2.03253 0.00000 0.00001 -0.00004 -0.00003 2.03251 A22 2.19193 0.00000 0.00000 0.00003 0.00002 2.19195 A23 2.07524 0.00000 0.00000 0.00002 0.00002 2.07526 A24 2.01563 -0.00001 0.00001 -0.00005 -0.00004 2.01559 D1 0.03100 0.00000 0.00000 -0.00004 -0.00004 0.03097 D2 3.14122 0.00000 -0.00002 -0.00011 -0.00013 3.14109 D3 -3.10844 0.00000 0.00003 0.00006 0.00008 -3.10836 D4 0.00178 0.00000 0.00000 -0.00001 -0.00001 0.00177 D5 1.19146 0.00000 0.00017 -0.00006 0.00012 1.19158 D6 -3.11242 0.00000 0.00019 -0.00004 0.00015 -3.11227 D7 -0.94936 0.00000 0.00021 -0.00003 0.00018 -0.94918 D8 -0.81707 0.00000 0.00016 -0.00005 0.00011 -0.81696 D9 1.16224 0.00000 0.00018 -0.00003 0.00015 1.16238 D10 -2.95789 0.00000 0.00019 -0.00002 0.00017 -2.95772 D11 -2.91269 0.00000 0.00017 -0.00009 0.00009 -2.91260 D12 -0.93338 0.00000 0.00019 -0.00007 0.00012 -0.93326 D13 1.22968 0.00000 0.00021 -0.00006 0.00015 1.22983 D14 -2.36631 0.00000 0.00017 -0.00007 0.00010 -2.36622 D15 0.80570 0.00000 0.00020 -0.00001 0.00019 0.80589 D16 -0.18526 0.00000 0.00017 -0.00011 0.00005 -0.18520 D17 2.98676 0.00000 0.00019 -0.00005 0.00014 2.98691 D18 1.83311 0.00000 0.00020 -0.00006 0.00014 1.83325 D19 -1.27805 0.00001 0.00023 0.00000 0.00023 -1.27783 D20 0.02050 0.00000 0.00002 0.00029 0.00032 0.02082 D21 -3.13814 0.00000 0.00001 0.00025 0.00026 -3.13788 D22 -2.12522 0.00000 0.00007 0.00028 0.00035 -2.12487 D23 0.99933 0.00000 0.00006 0.00024 0.00029 0.99962 D24 2.18677 0.00000 0.00005 0.00030 0.00034 2.18711 D25 -0.97187 0.00000 0.00004 0.00025 0.00029 -0.97159 D26 -0.03551 0.00000 -0.00003 -0.00003 -0.00005 -0.03556 D27 3.12295 0.00000 -0.00001 -0.00004 -0.00005 3.12290 D28 3.12376 0.00000 -0.00002 0.00002 0.00001 3.12377 D29 -0.00097 0.00000 0.00000 0.00001 0.00001 -0.00096 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001141 0.001800 YES RMS Displacement 0.000264 0.001200 YES Predicted change in Energy=-6.578533D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0887 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0867 -DE/DX = 0.0 ! ! R3 R(1,15) 1.3335 -DE/DX = 0.0 ! ! R4 R(4,5) 1.5398 -DE/DX = 0.0 ! ! R5 R(4,6) 1.0974 -DE/DX = 0.0 ! ! R6 R(4,7) 1.1007 -DE/DX = 0.0 ! ! R7 R(4,15) 1.5072 -DE/DX = 0.0 ! ! R8 R(5,8) 1.1007 -DE/DX = 0.0 ! ! R9 R(5,9) 1.1018 -DE/DX = 0.0 ! ! R10 R(5,10) 1.5082 -DE/DX = 0.0 ! ! R11 R(10,11) 1.3335 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0917 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0853 -DE/DX = 0.0 ! ! R14 R(11,14) 1.0869 -DE/DX = 0.0 ! ! R15 R(15,16) 1.092 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.4415 -DE/DX = 0.0 ! ! A2 A(2,1,15) 121.7433 -DE/DX = 0.0 ! ! A3 A(3,1,15) 121.8152 -DE/DX = 0.0 ! ! A4 A(5,4,6) 110.2584 -DE/DX = 0.0 ! ! A5 A(5,4,7) 107.0287 -DE/DX = 0.0 ! ! A6 A(5,4,15) 114.6673 -DE/DX = 0.0 ! ! A7 A(6,4,7) 106.1905 -DE/DX = 0.0 ! ! A8 A(6,4,15) 110.0383 -DE/DX = 0.0 ! ! A9 A(7,4,15) 108.2492 -DE/DX = 0.0 ! ! A10 A(4,5,8) 108.4994 -DE/DX = 0.0 ! ! A11 A(4,5,9) 108.9664 -DE/DX = 0.0 ! ! A12 A(4,5,10) 117.4162 -DE/DX = 0.0 ! ! A13 A(8,5,9) 104.6632 -DE/DX = 0.0 ! ! A14 A(8,5,10) 107.9503 -DE/DX = 0.0 ! ! A15 A(9,5,10) 108.6015 -DE/DX = 0.0 ! ! A16 A(5,10,11) 127.4784 -DE/DX = 0.0 ! ! A17 A(5,10,12) 114.1528 -DE/DX = 0.0 ! ! A18 A(11,10,12) 118.3619 -DE/DX = 0.0 ! ! A19 A(10,11,13) 122.5072 -DE/DX = 0.0 ! ! A20 A(10,11,14) 121.0307 -DE/DX = 0.0 ! ! A21 A(13,11,14) 116.4556 -DE/DX = 0.0 ! ! A22 A(1,15,4) 125.5882 -DE/DX = 0.0 ! ! A23 A(1,15,16) 118.9024 -DE/DX = 0.0 ! ! A24 A(4,15,16) 115.4871 -DE/DX = 0.0 ! ! D1 D(2,1,15,4) 1.7763 -DE/DX = 0.0 ! ! D2 D(2,1,15,16) 179.9788 -DE/DX = 0.0 ! ! D3 D(3,1,15,4) -178.1008 -DE/DX = 0.0 ! ! D4 D(3,1,15,16) 0.1017 -DE/DX = 0.0 ! ! D5 D(6,4,5,8) 68.2658 -DE/DX = 0.0 ! ! D6 D(6,4,5,9) -178.3284 -DE/DX = 0.0 ! ! D7 D(6,4,5,10) -54.3944 -DE/DX = 0.0 ! ! D8 D(7,4,5,8) -46.8146 -DE/DX = 0.0 ! ! D9 D(7,4,5,9) 66.5912 -DE/DX = 0.0 ! ! D10 D(7,4,5,10) -169.4748 -DE/DX = 0.0 ! ! D11 D(15,4,5,8) -166.8846 -DE/DX = 0.0 ! ! D12 D(15,4,5,9) -53.4788 -DE/DX = 0.0 ! ! D13 D(15,4,5,10) 70.4552 -DE/DX = 0.0 ! ! D14 D(5,4,15,1) -135.5798 -DE/DX = 0.0 ! ! D15 D(5,4,15,16) 46.1635 -DE/DX = 0.0 ! ! D16 D(6,4,15,1) -10.6144 -DE/DX = 0.0 ! ! D17 D(6,4,15,16) 171.1288 -DE/DX = 0.0 ! ! D18 D(7,4,15,1) 105.0297 -DE/DX = 0.0 ! ! D19 D(7,4,15,16) -73.227 -DE/DX = 0.0 ! ! D20 D(4,5,10,11) 1.1747 -DE/DX = 0.0 ! ! D21 D(4,5,10,12) -179.8021 -DE/DX = 0.0 ! ! D22 D(8,5,10,11) -121.766 -DE/DX = 0.0 ! ! D23 D(8,5,10,12) 57.2572 -DE/DX = 0.0 ! ! D24 D(9,5,10,11) 125.2926 -DE/DX = 0.0 ! ! D25 D(9,5,10,12) -55.6842 -DE/DX = 0.0 ! ! D26 D(5,10,11,13) -2.0347 -DE/DX = 0.0 ! ! D27 D(5,10,11,14) 178.9318 -DE/DX = 0.0 ! ! D28 D(12,10,11,13) 178.9782 -DE/DX = 0.0 ! ! D29 D(12,10,11,14) -0.0554 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.297062 0.718278 0.021989 2 1 0 2.337550 1.069067 -1.007842 3 1 0 2.997099 1.174809 0.716559 4 6 0 0.458786 -0.940170 -0.487079 5 6 0 -0.959938 -1.084138 0.093875 6 1 0 0.419653 -0.450635 -1.468489 7 1 0 0.838399 -1.957633 -0.666542 8 1 0 -1.515384 -1.811850 -0.517226 9 1 0 -0.893356 -1.549790 1.090225 10 6 0 -1.796219 0.166307 0.202149 11 6 0 -1.460059 1.402015 -0.169838 12 1 0 -2.790083 0.003901 0.623665 13 1 0 -0.484919 1.642319 -0.581323 14 1 0 -2.155938 2.229469 -0.058548 15 6 0 1.435701 -0.223172 0.409089 16 1 0 1.435243 -0.540705 1.453918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088689 0.000000 3 H 1.086692 1.849256 0.000000 4 C 2.527619 2.799639 3.516378 0.000000 5 C 3.723160 4.089437 4.598774 1.539809 0.000000 6 H 2.666936 2.489983 3.749631 1.097425 2.178435 7 H 3.124464 3.394827 4.047857 1.100701 2.138982 8 H 4.607282 4.835854 5.550213 2.158260 1.100695 9 H 4.057589 4.658224 4.764316 2.165136 1.101807 10 C 4.134256 4.400806 4.925199 2.604684 1.508211 11 C 3.823643 3.903196 4.550118 3.044412 2.549632 12 H 5.172175 5.485346 5.905178 3.560924 2.194069 13 H 2.992867 2.911506 3.745332 2.751130 2.848701 14 H 4.703125 4.736995 5.316661 4.131227 3.526136 15 C 1.333461 2.119176 2.118219 1.507171 2.565094 16 H 2.092413 3.076652 2.434355 2.209187 2.807477 6 7 8 9 10 6 H 0.000000 7 H 1.757700 0.000000 8 H 2.549937 2.363016 0.000000 9 H 3.078823 2.500309 1.743414 0.000000 10 C 2.842840 3.493846 2.123553 2.132798 0.000000 11 C 2.941449 4.100836 3.233059 3.259151 1.333549 12 H 3.858254 4.321821 2.494683 2.495838 1.091704 13 H 2.446584 3.836416 3.605170 3.626355 2.124134 14 H 3.975495 5.183390 4.117397 4.146877 2.110449 15 C 2.146949 2.126524 3.477192 2.765569 3.261874 16 H 3.095157 2.619209 3.769273 2.563766 3.536826 11 12 13 14 15 11 C 0.000000 12 H 2.086465 0.000000 13 H 1.085340 3.074116 0.000000 14 H 1.086882 2.412614 1.846711 0.000000 15 C 3.370729 4.237317 2.854778 4.374243 0.000000 16 H 3.846234 4.340426 3.548919 4.781004 1.092015 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.290797 0.734388 -0.020903 2 1 0 -2.324327 1.097557 1.004878 3 1 0 -2.990285 1.188008 -0.717930 4 6 0 -0.462932 -0.931832 0.500135 5 6 0 0.952222 -1.093358 -0.084897 6 1 0 -0.416003 -0.431101 1.475537 7 1 0 -0.849432 -1.944211 0.693137 8 1 0 1.504734 -1.818020 0.532457 9 1 0 0.877963 -1.570176 -1.075407 10 6 0 1.797424 0.149359 -0.211337 11 6 0 1.472132 1.391865 0.147432 12 1 0 2.788264 -0.025513 -0.634983 13 1 0 0.500562 1.644367 0.560053 14 1 0 2.173744 2.212661 0.023540 15 6 0 -1.438173 -0.218044 -0.400408 16 1 0 -1.444483 -0.547836 -1.441414 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6158015 2.3648038 1.8368260 ********************************************************************** 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 -- -10.18942 -10.18726 -10.18649 -10.18414 -10.17403 Alpha occ. eigenvalues -- -10.16982 -0.80853 -0.76182 -0.70938 -0.63789 Alpha occ. eigenvalues -- -0.55726 -0.53251 -0.47401 -0.45235 -0.44391 Alpha occ. eigenvalues -- -0.40343 -0.39429 -0.38516 -0.34177 -0.33902 Alpha occ. eigenvalues -- -0.33247 -0.25346 -0.24342 Alpha virt. eigenvalues -- 0.02238 0.03202 0.10082 0.11655 0.12982 Alpha virt. eigenvalues -- 0.14634 0.16664 0.17087 0.17877 0.18777 Alpha virt. eigenvalues -- 0.19983 0.20996 0.23036 0.29822 0.30795 Alpha virt. eigenvalues -- 0.37130 0.37770 0.49480 0.50935 0.51683 Alpha virt. eigenvalues -- 0.55080 0.57237 0.58627 0.60891 0.63157 Alpha virt. eigenvalues -- 0.65538 0.66177 0.67601 0.69380 0.69838 Alpha virt. eigenvalues -- 0.76901 0.77914 0.83108 0.85340 0.86748 Alpha virt. eigenvalues -- 0.86979 0.87628 0.89456 0.91540 0.93128 Alpha virt. eigenvalues -- 0.94234 0.95757 0.97577 1.02211 1.09933 Alpha virt. eigenvalues -- 1.13106 1.15029 1.23458 1.27897 1.34313 Alpha virt. eigenvalues -- 1.39179 1.47430 1.51386 1.60015 1.64831 Alpha virt. eigenvalues -- 1.70541 1.71252 1.78373 1.83110 1.86843 Alpha virt. eigenvalues -- 1.92160 1.95315 1.98404 2.01541 2.04909 Alpha virt. eigenvalues -- 2.12258 2.15174 2.18364 2.23384 2.29631 Alpha virt. eigenvalues -- 2.33050 2.36361 2.44212 2.45355 2.50270 Alpha virt. eigenvalues -- 2.54378 2.59024 2.78716 2.81154 2.87416 Alpha virt. eigenvalues -- 2.93235 4.10186 4.13801 4.21530 4.27369 Alpha virt. eigenvalues -- 4.40391 4.53294 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.014978 0.369053 0.364404 -0.035855 0.001379 -0.006033 2 H 0.369053 0.577120 -0.043990 -0.012296 0.000226 0.006438 3 H 0.364404 -0.043990 0.568123 0.004992 -0.000150 0.000047 4 C -0.035855 -0.012296 0.004992 5.035997 0.355419 0.368070 5 C 0.001379 0.000226 -0.000150 0.355419 5.055528 -0.035828 6 H -0.006033 0.006438 0.000047 0.368070 -0.035828 0.591253 7 H -0.001369 0.000234 -0.000214 0.365000 -0.037118 -0.034519 8 H -0.000131 -0.000004 0.000003 -0.031170 0.361688 -0.002901 9 H 0.000203 0.000014 0.000002 -0.038746 0.362426 0.005668 10 C 0.000458 -0.000018 -0.000017 -0.040754 0.388258 -0.005251 11 C -0.002600 -0.000160 0.000048 -0.005750 -0.044488 0.003469 12 H -0.000006 0.000000 0.000000 0.004478 -0.053476 0.000039 13 H 0.004255 0.000674 -0.000078 0.003913 -0.014871 0.000784 14 H 0.000035 0.000000 0.000000 -0.000090 0.005732 -0.000054 15 C 0.682799 -0.036280 -0.022906 0.395285 -0.038354 -0.041211 16 H -0.046251 0.006139 -0.008315 -0.059054 -0.002732 0.005294 7 8 9 10 11 12 1 C -0.001369 -0.000131 0.000203 0.000458 -0.002600 -0.000006 2 H 0.000234 -0.000004 0.000014 -0.000018 -0.000160 0.000000 3 H -0.000214 0.000003 0.000002 -0.000017 0.000048 0.000000 4 C 0.365000 -0.031170 -0.038746 -0.040754 -0.005750 0.004478 5 C -0.037118 0.361688 0.362426 0.388258 -0.044488 -0.053476 6 H -0.034519 -0.002901 0.005668 -0.005251 0.003469 0.000039 7 H 0.598548 -0.004630 -0.002100 0.004846 0.000135 -0.000154 8 H -0.004630 0.604927 -0.040438 -0.037087 0.000195 -0.001110 9 H -0.002100 -0.040438 0.608341 -0.036551 0.001009 -0.001395 10 C 0.004846 -0.037087 -0.036551 4.771045 0.698813 0.366748 11 C 0.000135 0.000195 0.001009 0.698813 5.003548 -0.048857 12 H -0.000154 -0.001110 -0.001395 0.366748 -0.048857 0.616695 13 H 0.000090 0.000175 0.000142 -0.030833 0.366434 0.005918 14 H -0.000001 -0.000155 -0.000158 -0.025384 0.364310 -0.009591 15 C -0.036202 0.004471 -0.006863 -0.000222 -0.001469 -0.000071 16 H -0.000340 -0.000031 0.004972 -0.000288 -0.000056 -0.000012 13 14 15 16 1 C 0.004255 0.000035 0.682799 -0.046251 2 H 0.000674 0.000000 -0.036280 0.006139 3 H -0.000078 0.000000 -0.022906 -0.008315 4 C 0.003913 -0.000090 0.395285 -0.059054 5 C -0.014871 0.005732 -0.038354 -0.002732 6 H 0.000784 -0.000054 -0.041211 0.005294 7 H 0.000090 -0.000001 -0.036202 -0.000340 8 H 0.000175 -0.000155 0.004471 -0.000031 9 H 0.000142 -0.000158 -0.006863 0.004972 10 C -0.030833 -0.025384 -0.000222 -0.000288 11 C 0.366434 0.364310 -0.001469 -0.000056 12 H 0.005918 -0.009591 -0.000071 -0.000012 13 H 0.558368 -0.043278 0.003867 0.000035 14 H -0.043278 0.574820 0.000099 0.000000 15 C 0.003867 0.000099 4.758398 0.366922 16 H 0.000035 0.000000 0.366922 0.610722 Mulliken atomic charges: 1 1 C -0.345319 2 H 0.132848 3 H 0.138052 4 C -0.309440 5 C -0.303640 6 H 0.144733 7 H 0.147792 8 H 0.146197 9 H 0.143476 10 C -0.053765 11 C -0.334581 12 H 0.120793 13 H 0.144404 14 H 0.133716 15 C -0.028264 16 H 0.122995 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.074418 4 C -0.016915 5 C -0.013967 10 C 0.067029 11 C -0.056461 15 C 0.094732 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 710.5044 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1241 Y= -0.6009 Z= -0.0332 Tot= 0.6145 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.2437 YY= -37.0305 ZZ= -38.0883 XY= -1.2425 XZ= -0.4440 YZ= 0.8152 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4562 YY= 0.7570 ZZ= -0.3008 XY= -1.2425 XZ= -0.4440 YZ= 0.8152 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.5944 YYY= -0.5685 ZZZ= -0.4692 XYY= 1.3673 XXY= 3.9120 XXZ= -4.3343 XZZ= -3.5448 YZZ= -1.5600 YYZ= 1.2028 XYZ= -0.5979 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -612.6556 YYYY= -267.1175 ZZZZ= -90.6923 XXXY= -12.0317 XXXZ= -1.8246 YYYX= 5.4375 YYYZ= 0.0773 ZZZX= 0.2675 ZZZY= 2.3185 XXYY= -139.6873 XXZZ= -116.7842 YYZZ= -61.1307 XXYZ= -2.3348 YYXZ= 0.0067 ZZXY= -4.1865 N-N= 2.192841582074D+02 E-N=-9.805910696590D+02 KE= 2.322151426354D+02 1|1|UNPC-CHWS-265|FOpt|RB3LYP|6-31G(d)|C6H10|JL5810|11-Mar-2013|0||# o pt b3lyp/6-31g(d)||1-5 hexadiene DFT gauche 6 6-31G optimisation||0,1| C,2.2970618425,0.7182782966,0.0219889198|H,2.337549964,1.0690666326,-1 .0078422864|H,2.9970987071,1.174809469,0.7165591621|C,0.4587864528,-0. 9401704838,-0.4870785251|C,-0.9599382627,-1.0841376872,0.0938747285|H, 0.4196531132,-0.4506351961,-1.4684889143|H,0.8383989261,-1.9576331144, -0.6665419492|H,-1.5153843242,-1.811850131,-0.5172258325|H,-0.89335640 93,-1.5497897063,1.0902253932|C,-1.7962186797,0.1663073595,0.202149250 6|C,-1.4600588065,1.4020151396,-0.1698379599|H,-2.7900833317,0.0039013 997,0.6236652627|H,-0.4849193165,1.6423188248,-0.5813228998|H,-2.15593 76916,2.2294689548,-0.0585475656|C,1.4357010989,-0.2231722716,0.409088 9609|H,1.4352427176,-0.540705486,1.4539182551||Version=EM64W-G09RevC.0 1|State=1-A|HF=-234.6088883|RMSD=4.795e-009|RMSF=8.538e-006|Dipole=-0. 0506488,-0.2358653,0.0156445|Quadrupole=-0.3223688,0.5344945,-0.212125 8,0.928935,-0.3460728,-0.6086913|PG=C01 [X(C6H10)]||@ BLESSED ARE THOSE WHO NOUGHT EXPECT, FOR THEY SHALL NOT BE DISAPPOINTED.. WALCOT - ODE TO PITT Job cpu time: 0 days 0 hours 1 minutes 18.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 11 16:54:45 2013.