Entering Link 1 = C:\G09W\l1.exe PID= 5028. 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 04-Mar-2013 ****************************************** %chk=H:\3rdyearlabsmod3\1_5_hexadiene\1_5_hexadiene_app_HF_6_31G_opt.chk -------------------------------------- # opt b3lyp/6-31g(d) geom=connectivity -------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------------------------- 1-5 hexadiene HF app 6-31G optimisation --------------------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -2.82111 0.61768 -0.00207 H -2.62957 1.51808 0.55231 H -3.77998 0.54728 -0.47933 C -0.55808 -0.30908 0.53933 C 0.55808 -0.30908 -0.53933 H -0.45144 0.57463 1.15732 H -0.4259 -1.17746 1.1795 H 0.4259 -1.17746 -1.1795 H 0.45144 0.57463 -1.15732 C 1.92962 -0.34663 0.08851 C 2.82111 0.61768 0.00207 H 2.15707 -1.2344 0.65431 H 2.62957 1.51808 -0.55231 H 3.77998 0.54728 0.47933 C -1.92962 -0.34663 -0.08851 H -2.15707 -1.2344 -0.65431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0746 estimate D2E/DX2 ! ! R2 R(1,3) 1.0734 estimate D2E/DX2 ! ! R3 R(1,15) 1.3161 estimate D2E/DX2 ! ! R4 R(4,5) 1.5522 estimate D2E/DX2 ! ! R5 R(4,6) 1.0836 estimate D2E/DX2 ! ! R6 R(4,7) 1.0869 estimate D2E/DX2 ! ! R7 R(4,15) 1.5089 estimate D2E/DX2 ! ! R8 R(5,8) 1.0869 estimate D2E/DX2 ! ! R9 R(5,9) 1.0836 estimate D2E/DX2 ! ! R10 R(5,10) 1.5089 estimate D2E/DX2 ! ! R11 R(10,11) 1.3161 estimate D2E/DX2 ! ! R12 R(10,12) 1.077 estimate D2E/DX2 ! ! R13 R(11,13) 1.0746 estimate D2E/DX2 ! ! R14 R(11,14) 1.0734 estimate D2E/DX2 ! ! R15 R(15,16) 1.077 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.332 estimate D2E/DX2 ! ! A2 A(2,1,15) 121.8078 estimate D2E/DX2 ! ! A3 A(3,1,15) 121.86 estimate D2E/DX2 ! ! A4 A(5,4,6) 108.9991 estimate D2E/DX2 ! ! A5 A(5,4,7) 108.7748 estimate D2E/DX2 ! ! A6 A(5,4,15) 111.3755 estimate D2E/DX2 ! ! A7 A(6,4,7) 107.6793 estimate D2E/DX2 ! ! A8 A(6,4,15) 110.3066 estimate D2E/DX2 ! ! A9 A(7,4,15) 109.6171 estimate D2E/DX2 ! ! A10 A(4,5,8) 108.7748 estimate D2E/DX2 ! ! A11 A(4,5,9) 108.9991 estimate D2E/DX2 ! ! A12 A(4,5,10) 111.3755 estimate D2E/DX2 ! ! A13 A(8,5,9) 107.6793 estimate D2E/DX2 ! ! A14 A(8,5,10) 109.6171 estimate D2E/DX2 ! ! A15 A(9,5,10) 110.3066 estimate D2E/DX2 ! ! A16 A(5,10,11) 124.7611 estimate D2E/DX2 ! ! A17 A(5,10,12) 115.5352 estimate D2E/DX2 ! ! A18 A(11,10,12) 119.696 estimate D2E/DX2 ! ! A19 A(10,11,13) 121.8078 estimate D2E/DX2 ! ! A20 A(10,11,14) 121.86 estimate D2E/DX2 ! ! A21 A(13,11,14) 116.332 estimate D2E/DX2 ! ! A22 A(1,15,4) 124.7611 estimate D2E/DX2 ! ! A23 A(1,15,16) 119.696 estimate D2E/DX2 ! ! A24 A(4,15,16) 115.5352 estimate D2E/DX2 ! ! D1 D(2,1,15,4) -0.9895 estimate D2E/DX2 ! ! D2 D(2,1,15,16) -179.9328 estimate D2E/DX2 ! ! D3 D(3,1,15,4) 179.1513 estimate D2E/DX2 ! ! D4 D(3,1,15,16) 0.208 estimate D2E/DX2 ! ! D5 D(6,4,5,8) -177.9491 estimate D2E/DX2 ! ! D6 D(6,4,5,9) -60.8018 estimate D2E/DX2 ! ! D7 D(6,4,5,10) 61.1305 estimate D2E/DX2 ! ! D8 D(7,4,5,8) 64.9037 estimate D2E/DX2 ! ! D9 D(7,4,5,9) -177.9491 estimate D2E/DX2 ! ! D10 D(7,4,5,10) -56.0168 estimate D2E/DX2 ! ! D11 D(15,4,5,8) -56.0168 estimate D2E/DX2 ! ! D12 D(15,4,5,9) 61.1305 estimate D2E/DX2 ! ! D13 D(15,4,5,10) -176.9372 estimate D2E/DX2 ! ! D14 D(5,4,15,1) -115.1328 estimate D2E/DX2 ! ! D15 D(5,4,15,16) 63.8499 estimate D2E/DX2 ! ! D16 D(6,4,15,1) 6.0391 estimate D2E/DX2 ! ! D17 D(6,4,15,16) -174.9782 estimate D2E/DX2 ! ! D18 D(7,4,15,1) 124.4412 estimate D2E/DX2 ! ! D19 D(7,4,15,16) -56.5761 estimate D2E/DX2 ! ! D20 D(4,5,10,11) -115.1328 estimate D2E/DX2 ! ! D21 D(4,5,10,12) 63.8499 estimate D2E/DX2 ! ! D22 D(8,5,10,11) 124.4412 estimate D2E/DX2 ! ! D23 D(8,5,10,12) -56.5761 estimate D2E/DX2 ! ! D24 D(9,5,10,11) 6.0391 estimate D2E/DX2 ! ! D25 D(9,5,10,12) -174.9782 estimate D2E/DX2 ! ! D26 D(5,10,11,13) -0.9895 estimate D2E/DX2 ! ! D27 D(5,10,11,14) 179.1513 estimate D2E/DX2 ! ! D28 D(12,10,11,13) -179.9328 estimate D2E/DX2 ! ! D29 D(12,10,11,14) 0.208 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 -2.821112 0.617682 -0.002072 2 1 0 -2.629569 1.518077 0.552311 3 1 0 -3.779976 0.547282 -0.479329 4 6 0 -0.558077 -0.309077 0.539327 5 6 0 0.558077 -0.309077 -0.539327 6 1 0 -0.451442 0.574635 1.157316 7 1 0 -0.425895 -1.177459 1.179500 8 1 0 0.425895 -1.177459 -1.179500 9 1 0 0.451442 0.574635 -1.157316 10 6 0 1.929620 -0.346628 0.088510 11 6 0 2.821112 0.617682 0.002072 12 1 0 2.157075 -1.234399 0.654311 13 1 0 2.629569 1.518077 -0.552311 14 1 0 3.779976 0.547282 0.479329 15 6 0 -1.929620 -0.346628 -0.088510 16 1 0 -2.157075 -1.234399 -0.654311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074588 0.000000 3 H 1.073382 1.824872 0.000000 4 C 2.504660 2.762199 3.485920 0.000000 5 C 3.544918 3.832917 4.422177 1.552190 0.000000 6 H 2.638441 2.449561 3.709244 1.083618 2.163024 7 H 3.218029 3.537719 4.120231 1.086913 2.162557 8 H 3.892547 4.427295 4.599383 2.162557 1.086913 9 H 3.470743 3.647676 4.285477 2.163024 1.083618 10 C 4.848459 4.947569 5.806979 2.528494 1.508881 11 C 5.642226 5.551882 6.618992 3.544918 2.504660 12 H 5.351952 5.522543 6.301436 2.870800 2.199497 13 H 5.551882 5.373892 6.483057 3.832917 2.762199 14 H 6.618992 6.483057 7.620491 4.422177 3.485920 15 C 1.316102 2.092297 2.091800 1.508881 2.528494 16 H 2.072816 3.042254 2.416364 2.199497 2.870800 6 7 8 9 10 6 H 0.000000 7 H 1.752420 0.000000 8 H 3.049633 2.508073 0.000000 9 H 2.484497 3.049633 1.752420 0.000000 10 C 2.767766 2.725618 2.135256 2.141453 0.000000 11 C 3.470743 3.892547 3.218029 2.638441 1.316102 12 H 3.214028 2.636437 2.522516 3.076325 1.077034 13 H 3.647676 4.427295 3.537719 2.449561 2.092297 14 H 4.285477 4.599383 4.120231 3.709244 2.091800 15 C 2.141453 2.135256 2.725618 2.767766 3.863298 16 H 3.076325 2.522516 2.636437 3.214028 4.247469 11 12 13 14 15 11 C 0.000000 12 H 2.072816 0.000000 13 H 1.074588 3.042254 0.000000 14 H 1.073382 2.416364 1.824872 0.000000 15 C 4.848459 4.247469 4.947569 5.806978 0.000000 16 H 5.351952 4.508257 5.522543 6.301436 1.077034 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.505083 2.775530 0.617682 2 1 0 -0.074570 2.685911 1.518077 3 1 0 1.145670 3.633925 0.547282 4 6 0 -0.431171 0.645303 -0.309077 5 6 0 0.431171 -0.645303 -0.309077 6 1 0 -1.058270 0.650573 0.574635 7 1 0 -1.084654 0.629391 -1.177459 8 1 0 1.084654 -0.629391 -1.177459 9 1 0 1.058270 -0.650573 0.574635 10 6 0 -0.431171 -1.882913 -0.346628 11 6 0 -0.505083 -2.775530 0.617682 12 1 0 -1.028461 -2.005832 -1.234399 13 1 0 0.074570 -2.685911 1.518077 14 1 0 -1.145670 -3.633925 0.547282 15 6 0 0.431171 1.882913 -0.346628 16 1 0 1.028461 2.005832 -1.234399 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4116451 1.4221927 1.3775963 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B 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 213.2998862179 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 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 (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) 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=19759383. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.609642334 A.U. after 13 cycles Convg = 0.6125D-08 -V/T = 2.0091 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18347 -10.18329 -10.18221 -10.18221 -10.17002 Alpha occ. eigenvalues -- -10.17002 -0.81013 -0.77108 -0.71187 -0.63122 Alpha occ. eigenvalues -- -0.55631 -0.55209 -0.47903 -0.45849 -0.42941 Alpha occ. eigenvalues -- -0.42895 -0.39029 -0.36742 -0.35982 -0.34207 Alpha occ. eigenvalues -- -0.32617 -0.26249 -0.24662 Alpha virt. eigenvalues -- 0.02371 0.03334 0.10821 0.12826 0.13292 Alpha virt. eigenvalues -- 0.13551 0.15749 0.17736 0.18477 0.18772 Alpha virt. eigenvalues -- 0.20224 0.20822 0.24234 0.29815 0.31303 Alpha virt. eigenvalues -- 0.37568 0.38433 0.49679 0.49836 0.52802 Alpha virt. eigenvalues -- 0.53598 0.54765 0.58165 0.60571 0.60896 Alpha virt. eigenvalues -- 0.65544 0.67541 0.68168 0.69684 0.70097 Alpha virt. eigenvalues -- 0.71820 0.75197 0.83733 0.85544 0.86370 Alpha virt. eigenvalues -- 0.87384 0.89741 0.91389 0.91704 0.94660 Alpha virt. eigenvalues -- 0.95496 0.95766 0.97610 0.99515 1.12941 Alpha virt. eigenvalues -- 1.14844 1.22212 1.24709 1.28758 1.36349 Alpha virt. eigenvalues -- 1.44236 1.49031 1.51613 1.53320 1.61911 Alpha virt. eigenvalues -- 1.68790 1.70898 1.80813 1.84791 1.87842 Alpha virt. eigenvalues -- 1.93894 1.94161 1.99596 2.00537 2.06586 Alpha virt. eigenvalues -- 2.07552 2.15977 2.20100 2.25819 2.26971 Alpha virt. eigenvalues -- 2.35806 2.37513 2.45584 2.46318 2.52446 Alpha virt. eigenvalues -- 2.61395 2.63996 2.76572 2.82422 2.88650 Alpha virt. eigenvalues -- 2.94214 4.11629 4.14653 4.19003 4.33659 Alpha virt. eigenvalues -- 4.39739 4.51742 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.990764 0.370566 0.367077 -0.033059 -0.002218 -0.006832 2 H 0.370566 0.574620 -0.045687 -0.013379 0.000210 0.007003 3 H 0.367077 -0.045687 0.570712 0.005380 -0.000112 0.000055 4 C -0.033059 -0.013379 0.005380 5.054279 0.354352 0.368017 5 C -0.002218 0.000210 -0.000112 0.354352 5.054279 -0.036756 6 H -0.006832 0.007003 0.000055 0.368017 -0.036756 0.584717 7 H 0.001341 0.000188 -0.000232 0.366967 -0.045187 -0.035607 8 H 0.000121 0.000025 0.000006 -0.045187 0.366967 0.005931 9 H 0.001835 0.000107 -0.000060 -0.036756 0.368017 -0.005138 10 C 0.000009 -0.000013 0.000002 -0.042885 0.386858 0.000628 11 C 0.000002 -0.000002 0.000000 -0.002218 -0.033059 0.001835 12 H -0.000001 0.000000 0.000000 -0.001812 -0.057442 -0.000175 13 H -0.000002 0.000000 0.000000 0.000210 -0.013379 0.000107 14 H 0.000000 0.000000 0.000000 -0.000112 0.005380 -0.000060 15 C 0.698280 -0.035311 -0.025264 0.386858 -0.042885 -0.036428 16 H -0.048666 0.006664 -0.009079 -0.057442 -0.001812 0.005409 7 8 9 10 11 12 1 C 0.001341 0.000121 0.001835 0.000009 0.000002 -0.000001 2 H 0.000188 0.000025 0.000107 -0.000013 -0.000002 0.000000 3 H -0.000232 0.000006 -0.000060 0.000002 0.000000 0.000000 4 C 0.366967 -0.045187 -0.036756 -0.042885 -0.002218 -0.001812 5 C -0.045187 0.366967 0.368017 0.386858 -0.033059 -0.057442 6 H -0.035607 0.005931 -0.005138 0.000628 0.001835 -0.000175 7 H 0.601666 -0.004257 0.005931 -0.002552 0.000121 0.004257 8 H -0.004257 0.601666 -0.035607 -0.032900 0.001341 -0.002207 9 H 0.005931 -0.035607 0.584717 -0.036428 -0.006832 0.005409 10 C -0.002552 -0.032900 -0.036428 4.760122 0.698280 0.367915 11 C 0.000121 0.001341 -0.006832 0.698280 4.990764 -0.048666 12 H 0.004257 -0.002207 0.005409 0.367915 -0.048666 0.611842 13 H 0.000025 0.000188 0.007003 -0.035311 0.370566 0.006664 14 H 0.000006 -0.000232 0.000055 -0.025264 0.367077 -0.009079 15 C -0.032900 -0.002552 0.000628 0.004434 0.000009 -0.000044 16 H -0.002207 0.004257 -0.000175 -0.000044 -0.000001 0.000005 13 14 15 16 1 C -0.000002 0.000000 0.698280 -0.048666 2 H 0.000000 0.000000 -0.035311 0.006664 3 H 0.000000 0.000000 -0.025264 -0.009079 4 C 0.000210 -0.000112 0.386858 -0.057442 5 C -0.013379 0.005380 -0.042885 -0.001812 6 H 0.000107 -0.000060 -0.036428 0.005409 7 H 0.000025 0.000006 -0.032900 -0.002207 8 H 0.000188 -0.000232 -0.002552 0.004257 9 H 0.007003 0.000055 0.000628 -0.000175 10 C -0.035311 -0.025264 0.004434 -0.000044 11 C 0.370566 0.367077 0.000009 -0.000001 12 H 0.006664 -0.009079 -0.000044 0.000005 13 H 0.574620 -0.045687 -0.000013 0.000000 14 H -0.045687 0.570712 0.000002 0.000000 15 C -0.000013 0.000002 4.760122 0.367915 16 H 0.000000 0.000000 0.367915 0.611842 Mulliken atomic charges: 1 1 C -0.339216 2 H 0.135007 3 H 0.137203 4 C -0.303212 5 C -0.303212 6 H 0.147293 7 H 0.142442 8 H 0.142442 9 H 0.147293 10 C -0.042851 11 C -0.339216 12 H 0.123335 13 H 0.135007 14 H 0.137203 15 C -0.042851 16 H 0.123335 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.067006 4 C -0.013477 5 C -0.013477 10 C 0.080484 11 C -0.067006 15 C 0.080484 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 892.7957 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.2754 Tot= 0.2754 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.7439 YY= -39.1078 ZZ= -36.3520 XY= 1.5176 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6760 YY= -1.0399 ZZ= 1.7159 XY= 1.5176 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.4693 XYY= 0.0000 XXY= 0.0000 XXZ= -1.9648 XZZ= 0.0000 YZZ= 0.0000 YYZ= 4.2459 XYZ= -3.0600 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -123.6300 YYYY= -974.8958 ZZZZ= -123.4582 XXXY= -80.9339 XXXZ= 0.0000 YYYX= -41.7725 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -179.1619 XXZZ= -40.0879 YYZZ= -178.7772 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -28.1723 N-N= 2.132998862179D+02 E-N=-9.688051714000D+02 KE= 2.325011831259D+02 Symmetry A KE= 1.176053286515D+02 Symmetry B KE= 1.148958544744D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.008856650 0.007818672 -0.000031859 2 1 0.001825794 0.008311372 0.005267574 3 1 -0.008997992 -0.000441160 -0.004436310 4 6 -0.003754842 -0.000901309 -0.014990905 5 6 0.003754842 -0.000901309 0.014990905 6 1 0.000523560 0.006334803 0.005436616 7 1 0.001383014 -0.006234235 0.005536875 8 1 -0.001383014 -0.006234235 -0.005536875 9 1 -0.000523560 0.006334803 -0.005436616 10 6 -0.018039455 -0.006631823 -0.006838815 11 6 0.008856650 0.007818672 0.000031859 12 1 0.002325994 -0.008256319 0.005613587 13 1 -0.001825794 0.008311372 -0.005267574 14 1 0.008997992 -0.000441160 0.004436310 15 6 0.018039455 -0.006631823 0.006838815 16 1 -0.002325994 -0.008256319 -0.005613587 ------------------------------------------------------------------- Cartesian Forces: Max 0.018039455 RMS 0.007196261 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022405245 RMS 0.005330528 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 0.00648 0.00648 0.01716 0.01716 Eigenvalues --- 0.03199 0.03199 0.03199 0.03199 0.04202 Eigenvalues --- 0.04202 0.05446 0.05446 0.09099 0.09099 Eigenvalues --- 0.12679 0.12679 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21957 0.21957 Eigenvalues --- 0.22000 0.22000 0.27466 0.31463 0.31463 Eigenvalues --- 0.35172 0.35172 0.35561 0.35561 0.36355 Eigenvalues --- 0.36355 0.36656 0.36656 0.36806 0.36806 Eigenvalues --- 0.62913 0.62913 RFO step: Lambda=-4.25947532D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02517014 RMS(Int)= 0.00010988 Iteration 2 RMS(Cart)= 0.00017510 RMS(Int)= 0.00001751 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001751 ClnCor: largest displacement from symmetrization is 1.28D-12 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03068 0.01001 0.00000 0.02699 0.02699 2.05766 R2 2.02840 0.01004 0.00000 0.02696 0.02696 2.05536 R3 2.48707 0.02241 0.00000 0.03537 0.03537 2.52245 R4 2.93321 0.00017 0.00000 0.00061 0.00061 2.93383 R5 2.04774 0.00832 0.00000 0.02311 0.02311 2.07086 R6 2.05397 0.00841 0.00000 0.02363 0.02363 2.07759 R7 2.85137 -0.00058 0.00000 -0.00180 -0.00180 2.84957 R8 2.05397 0.00841 0.00000 0.02363 0.02363 2.07759 R9 2.04774 0.00832 0.00000 0.02311 0.02311 2.07086 R10 2.85137 -0.00058 0.00000 -0.00180 -0.00180 2.84957 R11 2.48707 0.02241 0.00000 0.03537 0.03537 2.52245 R12 2.03530 0.01025 0.00000 0.02786 0.02786 2.06316 R13 2.03068 0.01001 0.00000 0.02699 0.02699 2.05766 R14 2.02840 0.01004 0.00000 0.02696 0.02696 2.05536 R15 2.03530 0.01025 0.00000 0.02786 0.02786 2.06316 A1 2.03038 -0.00008 0.00000 -0.00051 -0.00051 2.02986 A2 2.12595 -0.00026 0.00000 -0.00161 -0.00161 2.12434 A3 2.12686 0.00035 0.00000 0.00212 0.00212 2.12898 A4 1.90239 -0.00019 0.00000 0.00270 0.00268 1.90507 A5 1.89848 -0.00104 0.00000 -0.00500 -0.00502 1.89346 A6 1.94387 0.00292 0.00000 0.01577 0.01574 1.95961 A7 1.87936 -0.00011 0.00000 -0.00983 -0.00985 1.86951 A8 1.92521 -0.00115 0.00000 -0.00395 -0.00402 1.92120 A9 1.91318 -0.00052 0.00000 -0.00057 -0.00058 1.91260 A10 1.89848 -0.00104 0.00000 -0.00500 -0.00502 1.89346 A11 1.90239 -0.00019 0.00000 0.00270 0.00268 1.90507 A12 1.94387 0.00292 0.00000 0.01577 0.01574 1.95961 A13 1.87936 -0.00011 0.00000 -0.00983 -0.00985 1.86951 A14 1.91318 -0.00052 0.00000 -0.00057 -0.00058 1.91260 A15 1.92521 -0.00115 0.00000 -0.00395 -0.00402 1.92120 A16 2.17749 0.00158 0.00000 0.00702 0.00702 2.18452 A17 2.01647 -0.00052 0.00000 -0.00189 -0.00190 2.01457 A18 2.08909 -0.00106 0.00000 -0.00517 -0.00518 2.08391 A19 2.12595 -0.00026 0.00000 -0.00161 -0.00161 2.12434 A20 2.12686 0.00035 0.00000 0.00212 0.00212 2.12898 A21 2.03038 -0.00008 0.00000 -0.00051 -0.00051 2.02986 A22 2.17749 0.00158 0.00000 0.00702 0.00702 2.18452 A23 2.08909 -0.00106 0.00000 -0.00517 -0.00518 2.08391 A24 2.01647 -0.00052 0.00000 -0.00189 -0.00190 2.01457 D1 -0.01727 -0.00012 0.00000 -0.00396 -0.00396 -0.02123 D2 -3.14042 -0.00006 0.00000 -0.00086 -0.00086 -3.14128 D3 3.12678 -0.00008 0.00000 -0.00294 -0.00294 3.12384 D4 0.00363 -0.00002 0.00000 0.00016 0.00016 0.00379 D5 -3.10580 0.00006 0.00000 0.00010 0.00008 -3.10572 D6 -1.06119 -0.00076 0.00000 -0.01296 -0.01299 -1.07418 D7 1.06693 -0.00044 0.00000 -0.00584 -0.00583 1.06110 D8 1.13278 0.00088 0.00000 0.01315 0.01315 1.14593 D9 -3.10580 0.00006 0.00000 0.00010 0.00008 -3.10572 D10 -0.97768 0.00038 0.00000 0.00722 0.00724 -0.97044 D11 -0.97768 0.00038 0.00000 0.00722 0.00724 -0.97044 D12 1.06693 -0.00044 0.00000 -0.00584 -0.00583 1.06110 D13 -3.08814 -0.00011 0.00000 0.00129 0.00133 -3.08681 D14 -2.00945 -0.00032 0.00000 -0.01212 -0.01211 -2.02155 D15 1.11439 -0.00039 0.00000 -0.01515 -0.01514 1.09926 D16 0.10540 0.00060 0.00000 -0.00083 -0.00084 0.10456 D17 -3.05395 0.00054 0.00000 -0.00386 -0.00387 -3.05782 D18 2.17191 -0.00054 0.00000 -0.01563 -0.01563 2.15628 D19 -0.98744 -0.00061 0.00000 -0.01865 -0.01866 -1.00610 D20 -2.00945 -0.00032 0.00000 -0.01212 -0.01211 -2.02155 D21 1.11439 -0.00039 0.00000 -0.01515 -0.01514 1.09926 D22 2.17191 -0.00054 0.00000 -0.01563 -0.01563 2.15628 D23 -0.98744 -0.00061 0.00000 -0.01865 -0.01866 -1.00610 D24 0.10540 0.00060 0.00000 -0.00083 -0.00084 0.10456 D25 -3.05395 0.00054 0.00000 -0.00386 -0.00387 -3.05782 D26 -0.01727 -0.00012 0.00000 -0.00396 -0.00396 -0.02123 D27 3.12678 -0.00008 0.00000 -0.00294 -0.00294 3.12384 D28 -3.14042 -0.00006 0.00000 -0.00086 -0.00086 -3.14128 D29 0.00363 -0.00002 0.00000 0.00016 0.00016 0.00379 Item Value Threshold Converged? Maximum Force 0.022405 0.000450 NO RMS Force 0.005331 0.000300 NO Maximum Displacement 0.080992 0.001800 NO RMS Displacement 0.025186 0.001200 NO Predicted change in Energy=-2.156813D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.852400 0.620068 0.003939 2 1 0 -2.668019 1.527989 0.576056 3 1 0 -3.822835 0.545006 -0.481456 4 6 0 -0.565107 -0.309034 0.532192 5 6 0 0.565107 -0.309034 -0.532192 6 1 0 -0.463724 0.580403 1.164259 7 1 0 -0.431362 -1.185195 1.182706 8 1 0 0.431362 -1.185195 -1.182706 9 1 0 0.463724 0.580403 -1.164259 10 6 0 1.937545 -0.347253 0.091342 11 6 0 2.852400 0.620068 -0.003939 12 1 0 2.162321 -1.241871 0.675385 13 1 0 2.668019 1.527989 -0.576056 14 1 0 3.822835 0.545006 0.481456 15 6 0 -1.937545 -0.347253 -0.091342 16 1 0 -2.162321 -1.241871 -0.675385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088869 0.000000 3 H 1.087652 1.848833 0.000000 4 C 2.524676 2.792636 3.517052 0.000000 5 C 3.581902 3.880203 4.470570 1.552513 0.000000 6 H 2.655878 2.470388 3.740756 1.095850 2.174291 7 H 3.241896 3.568196 4.155131 1.099415 2.168290 8 H 3.930674 4.478926 4.645809 2.168290 1.099415 9 H 3.516098 3.706000 4.340744 2.174291 1.095850 10 C 4.887425 4.996269 5.857149 2.541472 1.507926 11 C 5.704805 5.624566 6.692713 3.581902 2.524676 12 H 5.391204 5.569038 6.352425 2.886097 2.208963 13 H 5.624566 5.458999 6.565546 3.880203 2.792636 14 H 6.692713 6.565546 7.706066 4.470570 3.517052 15 C 1.334821 2.120270 2.121940 1.507926 2.541472 16 H 2.098692 3.081227 2.447007 2.208963 2.886097 6 7 8 9 10 6 H 0.000000 7 H 1.765991 0.000000 8 H 3.070303 2.517830 0.000000 9 H 2.506424 3.070303 1.765991 0.000000 10 C 2.788870 2.739516 2.143346 2.146911 0.000000 11 C 3.516098 3.930674 3.241896 2.655878 1.334821 12 H 3.233543 2.643441 2.540065 3.096806 1.091775 13 H 3.706000 4.478926 3.568196 2.470388 2.120270 14 H 4.340744 4.645809 4.155131 3.740756 2.121940 15 C 2.146911 2.143346 2.739516 2.788870 3.879394 16 H 3.096806 2.540065 2.643441 3.233543 4.265808 11 12 13 14 15 11 C 0.000000 12 H 2.098692 0.000000 13 H 1.088869 3.081227 0.000000 14 H 1.087652 2.447007 1.848833 0.000000 15 C 4.887425 4.265808 4.996269 5.857149 0.000000 16 H 5.391204 4.530685 5.569038 6.352425 1.091775 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.490961 2.809833 0.619676 2 1 0 -0.104468 2.727500 1.527597 3 1 0 1.137349 3.681345 0.544614 4 6 0 -0.426086 0.648864 -0.309426 5 6 0 0.426086 -0.648864 -0.309426 6 1 0 -1.066158 0.658671 0.580011 7 1 0 -1.089939 0.630000 -1.185587 8 1 0 1.089939 -0.630000 -1.185587 9 1 0 1.066158 -0.658671 0.580011 10 6 0 -0.426086 -1.892320 -0.347645 11 6 0 -0.490961 -2.809833 0.619676 12 1 0 -1.040268 -2.012367 -1.242263 13 1 0 0.104468 -2.727500 1.527597 14 1 0 -1.137349 -3.681345 0.544614 15 6 0 0.426086 1.892320 -0.347645 16 1 0 1.040268 2.012367 -1.242263 --------------------------------------------------------------------- Rotational constants (GHZ): 12.3471229 1.3973334 1.3534024 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B 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 211.6204954772 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 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) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) 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=19759383. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611705857 A.U. after 11 cycles Convg = 0.7382D-08 -V/T = 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000305463 -0.001055197 -0.000291675 2 1 0.000286337 -0.000345419 -0.000121535 3 1 0.000478115 -0.000307450 0.000240152 4 6 -0.001010940 0.000344134 -0.003419682 5 6 0.001010940 0.000344134 0.003419682 6 1 0.000101581 0.000092272 0.000607251 7 1 0.000056476 -0.000180906 0.000732293 8 1 -0.000056476 -0.000180906 -0.000732293 9 1 -0.000101581 0.000092272 -0.000607251 10 6 -0.001207203 0.001117376 -0.001249300 11 6 -0.000305463 -0.001055197 0.000291675 12 1 0.000601881 0.000335190 0.000335767 13 1 -0.000286337 -0.000345419 0.000121535 14 1 -0.000478115 -0.000307450 -0.000240152 15 6 0.001207203 0.001117376 0.001249300 16 1 -0.000601881 0.000335190 -0.000335767 ------------------------------------------------------------------- Cartesian Forces: Max 0.003419682 RMS 0.000925047 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001983460 RMS 0.000579318 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=-2.16D-03 R= 9.57D-01 SS= 1.41D+00 RLast= 1.12D-01 DXNew= 5.0454D-01 3.3744D-01 Trust test= 9.57D-01 RLast= 1.12D-01 DXMaxT set to 3.37D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00646 0.00648 0.01714 0.01714 Eigenvalues --- 0.03198 0.03199 0.03199 0.03201 0.04084 Eigenvalues --- 0.04089 0.05358 0.05415 0.09245 0.09255 Eigenvalues --- 0.12784 0.12788 0.15916 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16009 0.21839 0.21954 Eigenvalues --- 0.22001 0.22002 0.27377 0.30864 0.31463 Eigenvalues --- 0.34775 0.35172 0.35461 0.35561 0.36354 Eigenvalues --- 0.36355 0.36656 0.36705 0.36806 0.37732 Eigenvalues --- 0.62913 0.67178 RFO step: Lambda=-1.02243756D-04 EMin= 2.29994634D-03 Quartic linear search produced a step of -0.01690. Iteration 1 RMS(Cart)= 0.01552054 RMS(Int)= 0.00008315 Iteration 2 RMS(Cart)= 0.00013455 RMS(Int)= 0.00000349 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000349 ClnCor: largest displacement from symmetrization is 1.69D-12 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05766 -0.00030 -0.00046 0.00021 -0.00025 2.05741 R2 2.05536 -0.00051 -0.00046 -0.00035 -0.00081 2.05456 R3 2.52245 -0.00198 -0.00060 -0.00176 -0.00235 2.52009 R4 2.93383 -0.00152 -0.00001 -0.00541 -0.00542 2.92841 R5 2.07086 0.00043 -0.00039 0.00207 0.00168 2.07254 R6 2.07759 0.00058 -0.00040 0.00252 0.00213 2.07972 R7 2.84957 -0.00182 0.00003 -0.00577 -0.00574 2.84383 R8 2.07759 0.00058 -0.00040 0.00252 0.00213 2.07972 R9 2.07086 0.00043 -0.00039 0.00207 0.00168 2.07254 R10 2.84957 -0.00182 0.00003 -0.00577 -0.00574 2.84383 R11 2.52245 -0.00198 -0.00060 -0.00176 -0.00235 2.52009 R12 2.06316 0.00003 -0.00047 0.00113 0.00066 2.06382 R13 2.05766 -0.00030 -0.00046 0.00021 -0.00025 2.05741 R14 2.05536 -0.00051 -0.00046 -0.00035 -0.00081 2.05456 R15 2.06316 0.00003 -0.00047 0.00113 0.00066 2.06382 A1 2.02986 0.00045 0.00001 0.00274 0.00275 2.03261 A2 2.12434 -0.00027 0.00003 -0.00169 -0.00167 2.12267 A3 2.12898 -0.00018 -0.00004 -0.00106 -0.00109 2.12788 A4 1.90507 0.00008 -0.00005 0.00217 0.00212 1.90719 A5 1.89346 -0.00006 0.00008 -0.00077 -0.00068 1.89278 A6 1.95961 0.00036 -0.00027 0.00336 0.00309 1.96270 A7 1.86951 -0.00024 0.00017 -0.00543 -0.00526 1.86425 A8 1.92120 -0.00005 0.00007 0.00126 0.00132 1.92252 A9 1.91260 -0.00012 0.00001 -0.00104 -0.00103 1.91157 A10 1.89346 -0.00006 0.00008 -0.00077 -0.00068 1.89278 A11 1.90507 0.00008 -0.00005 0.00217 0.00212 1.90719 A12 1.95961 0.00036 -0.00027 0.00336 0.00309 1.96270 A13 1.86951 -0.00024 0.00017 -0.00543 -0.00526 1.86425 A14 1.91260 -0.00012 0.00001 -0.00104 -0.00103 1.91157 A15 1.92120 -0.00005 0.00007 0.00126 0.00132 1.92252 A16 2.18452 0.00002 -0.00012 0.00038 0.00026 2.18478 A17 2.01457 0.00075 0.00003 0.00457 0.00460 2.01918 A18 2.08391 -0.00077 0.00009 -0.00490 -0.00481 2.07910 A19 2.12434 -0.00027 0.00003 -0.00169 -0.00167 2.12267 A20 2.12898 -0.00018 -0.00004 -0.00106 -0.00109 2.12788 A21 2.02986 0.00045 0.00001 0.00274 0.00275 2.03261 A22 2.18452 0.00002 -0.00012 0.00038 0.00026 2.18478 A23 2.08391 -0.00077 0.00009 -0.00490 -0.00481 2.07910 A24 2.01457 0.00075 0.00003 0.00457 0.00460 2.01918 D1 -0.02123 0.00008 0.00007 0.00307 0.00314 -0.01809 D2 -3.14128 0.00001 0.00001 -0.00026 -0.00024 -3.14152 D3 3.12384 0.00017 0.00005 0.00567 0.00571 3.12955 D4 0.00379 0.00010 0.00000 0.00234 0.00234 0.00613 D5 -3.10572 -0.00005 0.00000 0.00363 0.00363 -3.10209 D6 -1.07418 -0.00032 0.00022 -0.00207 -0.00186 -1.07604 D7 1.06110 -0.00009 0.00010 0.00331 0.00341 1.06451 D8 1.14593 0.00022 -0.00022 0.00934 0.00911 1.15504 D9 -3.10572 -0.00005 0.00000 0.00363 0.00363 -3.10209 D10 -0.97044 0.00018 -0.00012 0.00902 0.00890 -0.96154 D11 -0.97044 0.00018 -0.00012 0.00902 0.00890 -0.96154 D12 1.06110 -0.00009 0.00010 0.00331 0.00341 1.06451 D13 -3.08681 0.00014 -0.00002 0.00869 0.00868 -3.07813 D14 -2.02155 -0.00021 0.00020 -0.02012 -0.01992 -2.04147 D15 1.09926 -0.00016 0.00026 -0.01700 -0.01675 1.08251 D16 0.10456 0.00010 0.00001 -0.01415 -0.01414 0.09042 D17 -3.05782 0.00015 0.00007 -0.01104 -0.01097 -3.06878 D18 2.15628 -0.00030 0.00026 -0.02063 -0.02037 2.13591 D19 -1.00610 -0.00025 0.00032 -0.01752 -0.01720 -1.02330 D20 -2.02155 -0.00021 0.00020 -0.02012 -0.01992 -2.04147 D21 1.09926 -0.00016 0.00026 -0.01700 -0.01675 1.08251 D22 2.15628 -0.00030 0.00026 -0.02063 -0.02037 2.13591 D23 -1.00610 -0.00025 0.00032 -0.01752 -0.01720 -1.02330 D24 0.10456 0.00010 0.00001 -0.01415 -0.01414 0.09042 D25 -3.05782 0.00015 0.00007 -0.01104 -0.01097 -3.06878 D26 -0.02123 0.00008 0.00007 0.00307 0.00314 -0.01809 D27 3.12384 0.00017 0.00005 0.00567 0.00571 3.12955 D28 -3.14128 0.00001 0.00001 -0.00026 -0.00024 -3.14152 D29 0.00379 0.00010 0.00000 0.00234 0.00234 0.00613 Item Value Threshold Converged? Maximum Force 0.001983 0.000450 NO RMS Force 0.000579 0.000300 NO Maximum Displacement 0.036261 0.001800 NO RMS Displacement 0.015530 0.001200 NO Predicted change in Energy=-5.267063D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.860156 0.610524 0.009104 2 1 0 -2.684719 1.512520 0.593030 3 1 0 -3.829820 0.528239 -0.475705 4 6 0 -0.567185 -0.299814 0.527876 5 6 0 0.567185 -0.299814 -0.527876 6 1 0 -0.470757 0.589198 1.162855 7 1 0 -0.433816 -1.174482 1.182365 8 1 0 0.433816 -1.174482 -1.182365 9 1 0 0.470757 0.589198 -1.162855 10 6 0 1.934990 -0.343938 0.098110 11 6 0 2.860156 0.610524 -0.009104 12 1 0 2.154255 -1.232133 0.694573 13 1 0 2.684719 1.512520 -0.593030 14 1 0 3.829820 0.528239 0.475705 15 6 0 -1.934990 -0.343938 -0.098110 16 1 0 -2.154255 -1.232133 -0.694573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088736 0.000000 3 H 1.087225 1.849936 0.000000 4 C 2.521023 2.787965 3.512497 0.000000 5 C 3.586604 3.887913 4.474601 1.549647 0.000000 6 H 2.653455 2.465533 3.737901 1.096741 2.173991 7 H 3.232633 3.554415 4.145034 1.100540 2.166096 8 H 3.931424 4.482998 4.645129 2.166096 1.100540 9 H 3.531136 3.727289 4.355555 2.173991 1.096741 10 C 4.890026 5.003309 5.858584 2.539198 1.504891 11 C 5.720341 5.649938 6.706733 3.586604 2.521023 12 H 5.386053 5.564090 6.346465 2.881535 2.209613 13 H 5.649938 5.498873 6.589522 3.887913 2.787965 14 H 6.706733 6.589522 7.718502 4.474601 3.512497 15 C 1.333575 2.118067 2.119824 1.504891 2.539198 16 H 2.094956 3.077732 2.440150 2.209613 2.881535 6 7 8 9 10 6 H 0.000000 7 H 1.764175 0.000000 8 H 3.070648 2.518875 0.000000 9 H 2.509058 3.070648 1.764175 0.000000 10 C 2.791423 2.734347 2.140782 2.145869 0.000000 11 C 3.531136 3.931424 3.232633 2.653455 1.333575 12 H 3.229121 2.634269 2.546789 3.098621 1.092124 13 H 3.727289 4.482998 3.554415 2.465533 2.118067 14 H 4.355555 4.645129 4.145034 3.737901 2.119824 15 C 2.145869 2.140782 2.734347 2.791423 3.874952 16 H 3.098621 2.546789 2.634269 3.229121 4.259010 11 12 13 14 15 11 C 0.000000 12 H 2.094956 0.000000 13 H 1.088736 3.077732 0.000000 14 H 1.087225 2.440150 1.849936 0.000000 15 C 4.890026 4.259010 5.003309 5.858584 0.000000 16 H 5.386053 4.526918 5.564090 6.346465 1.092124 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.475189 2.820420 0.609481 2 1 0 -0.130008 2.746361 1.511478 3 1 0 1.117144 3.694023 0.527197 4 6 0 -0.424246 0.648358 -0.300857 5 6 0 0.424246 -0.648358 -0.300857 6 1 0 -1.066384 0.660809 0.588156 7 1 0 -1.091866 0.627703 -1.175525 8 1 0 1.091866 -0.627703 -1.175525 9 1 0 1.066384 -0.660809 0.588156 10 6 0 -0.424246 -1.890457 -0.344980 11 6 0 -0.475189 -2.820420 0.609481 12 1 0 -1.049218 -2.005589 -1.233175 13 1 0 0.130008 -2.746361 1.511478 14 1 0 -1.117144 -3.694023 0.527197 15 6 0 0.424246 1.890457 -0.344980 16 1 0 1.049218 2.005589 -1.233175 --------------------------------------------------------------------- Rotational constants (GHZ): 12.5575203 1.3930430 1.3518167 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B 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 211.7469926288 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 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) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) 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=19759383. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611775524 A.U. after 10 cycles Convg = 0.6170D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000299234 -0.000053123 0.000073480 2 1 0.000043830 -0.000150957 -0.000153076 3 1 0.000229854 -0.000061732 0.000116349 4 6 -0.000122104 -0.000087466 -0.001114292 5 6 0.000122104 -0.000087466 0.001114292 6 1 -0.000039527 -0.000079719 0.000083584 7 1 0.000006792 0.000053831 0.000250637 8 1 -0.000006792 0.000053831 -0.000250637 9 1 0.000039527 -0.000079719 -0.000083584 10 6 -0.000298938 0.000139490 -0.000314546 11 6 0.000299234 -0.000053123 -0.000073480 12 1 0.000045810 0.000239676 0.000082589 13 1 -0.000043830 -0.000150957 0.000153076 14 1 -0.000229854 -0.000061732 -0.000116349 15 6 0.000298938 0.000139490 0.000314546 16 1 -0.000045810 0.000239676 -0.000082589 ------------------------------------------------------------------- Cartesian Forces: Max 0.001114292 RMS 0.000276517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000402740 RMS 0.000144847 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.97D-05 DEPred=-5.27D-05 R= 1.32D+00 SS= 1.41D+00 RLast= 6.49D-02 DXNew= 5.6751D-01 1.9459D-01 Trust test= 1.32D+00 RLast= 6.49D-02 DXMaxT set to 3.37D-01 ITU= 1 1 0 Eigenvalues --- 0.00233 0.00466 0.00648 0.01704 0.01707 Eigenvalues --- 0.03140 0.03199 0.03199 0.03217 0.04057 Eigenvalues --- 0.04093 0.04998 0.05404 0.09185 0.09294 Eigenvalues --- 0.12756 0.12815 0.15709 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16029 0.21293 0.21946 Eigenvalues --- 0.22000 0.22023 0.27231 0.31463 0.31704 Eigenvalues --- 0.34905 0.35172 0.35561 0.35607 0.36355 Eigenvalues --- 0.36434 0.36656 0.36718 0.36806 0.37387 Eigenvalues --- 0.62913 0.68082 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.94659204D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.50468 -0.50468 Iteration 1 RMS(Cart)= 0.01710312 RMS(Int)= 0.00013279 Iteration 2 RMS(Cart)= 0.00020172 RMS(Int)= 0.00000344 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000344 ClnCor: largest displacement from symmetrization is 6.84D-12 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05741 -0.00020 -0.00013 -0.00041 -0.00054 2.05687 R2 2.05456 -0.00025 -0.00041 -0.00043 -0.00084 2.05372 R3 2.52009 -0.00017 -0.00119 0.00083 -0.00036 2.51974 R4 2.92841 -0.00040 -0.00273 -0.00036 -0.00309 2.92532 R5 2.07254 -0.00002 0.00085 -0.00038 0.00047 2.07301 R6 2.07972 0.00011 0.00107 0.00002 0.00109 2.08081 R7 2.84383 -0.00032 -0.00289 0.00040 -0.00250 2.84133 R8 2.07972 0.00011 0.00107 0.00002 0.00109 2.08081 R9 2.07254 -0.00002 0.00085 -0.00038 0.00047 2.07301 R10 2.84383 -0.00032 -0.00289 0.00040 -0.00250 2.84133 R11 2.52009 -0.00017 -0.00119 0.00083 -0.00036 2.51974 R12 2.06382 -0.00014 0.00033 -0.00047 -0.00014 2.06368 R13 2.05741 -0.00020 -0.00013 -0.00041 -0.00054 2.05687 R14 2.05456 -0.00025 -0.00041 -0.00043 -0.00084 2.05372 R15 2.06382 -0.00014 0.00033 -0.00047 -0.00014 2.06368 A1 2.03261 0.00009 0.00139 -0.00013 0.00126 2.03387 A2 2.12267 -0.00002 -0.00084 0.00032 -0.00052 2.12216 A3 2.12788 -0.00006 -0.00055 -0.00018 -0.00073 2.12715 A4 1.90719 0.00002 0.00107 0.00033 0.00139 1.90858 A5 1.89278 -0.00008 -0.00034 -0.00003 -0.00038 1.89240 A6 1.96270 0.00034 0.00156 0.00221 0.00377 1.96646 A7 1.86425 -0.00006 -0.00265 -0.00144 -0.00409 1.86016 A8 1.92252 -0.00016 0.00066 -0.00160 -0.00095 1.92157 A9 1.91157 -0.00006 -0.00052 0.00036 -0.00016 1.91141 A10 1.89278 -0.00008 -0.00034 -0.00003 -0.00038 1.89240 A11 1.90719 0.00002 0.00107 0.00033 0.00139 1.90858 A12 1.96270 0.00034 0.00156 0.00221 0.00377 1.96646 A13 1.86425 -0.00006 -0.00265 -0.00144 -0.00409 1.86016 A14 1.91157 -0.00006 -0.00052 0.00036 -0.00016 1.91141 A15 1.92252 -0.00016 0.00066 -0.00160 -0.00095 1.92157 A16 2.18478 0.00016 0.00013 0.00110 0.00123 2.18600 A17 2.01918 0.00007 0.00232 -0.00073 0.00159 2.02077 A18 2.07910 -0.00023 -0.00243 -0.00036 -0.00279 2.07631 A19 2.12267 -0.00002 -0.00084 0.00032 -0.00052 2.12216 A20 2.12788 -0.00006 -0.00055 -0.00018 -0.00073 2.12715 A21 2.03261 0.00009 0.00139 -0.00013 0.00126 2.03387 A22 2.18478 0.00016 0.00013 0.00110 0.00123 2.18600 A23 2.07910 -0.00023 -0.00243 -0.00036 -0.00279 2.07631 A24 2.01918 0.00007 0.00232 -0.00073 0.00159 2.02077 D1 -0.01809 0.00007 0.00158 0.00264 0.00422 -0.01388 D2 -3.14152 0.00005 -0.00012 0.00230 0.00219 -3.13933 D3 3.12955 0.00004 0.00288 0.00032 0.00319 3.13275 D4 0.00613 0.00002 0.00118 -0.00002 0.00116 0.00729 D5 -3.10209 0.00001 0.00183 -0.00521 -0.00338 -3.10547 D6 -1.07604 -0.00011 -0.00094 -0.00676 -0.00770 -1.08375 D7 1.06451 -0.00007 0.00172 -0.00707 -0.00535 1.05916 D8 1.15504 0.00012 0.00460 -0.00366 0.00094 1.15598 D9 -3.10209 0.00001 0.00183 -0.00521 -0.00338 -3.10547 D10 -0.96154 0.00004 0.00449 -0.00552 -0.00102 -0.96257 D11 -0.96154 0.00004 0.00449 -0.00552 -0.00102 -0.96257 D12 1.06451 -0.00007 0.00172 -0.00707 -0.00535 1.05916 D13 -3.07813 -0.00003 0.00438 -0.00737 -0.00299 -3.08112 D14 -2.04147 -0.00011 -0.01005 -0.01265 -0.02270 -2.06417 D15 1.08251 -0.00010 -0.00845 -0.01232 -0.02077 1.06174 D16 0.09042 0.00003 -0.00713 -0.01184 -0.01898 0.07144 D17 -3.06878 0.00004 -0.00554 -0.01151 -0.01705 -3.08583 D18 2.13591 -0.00018 -0.01028 -0.01431 -0.02460 2.11131 D19 -1.02330 -0.00017 -0.00868 -0.01399 -0.02267 -1.04597 D20 -2.04147 -0.00011 -0.01005 -0.01265 -0.02270 -2.06417 D21 1.08251 -0.00010 -0.00845 -0.01232 -0.02077 1.06174 D22 2.13591 -0.00018 -0.01028 -0.01431 -0.02460 2.11131 D23 -1.02330 -0.00017 -0.00868 -0.01399 -0.02267 -1.04597 D24 0.09042 0.00003 -0.00713 -0.01184 -0.01898 0.07144 D25 -3.06878 0.00004 -0.00554 -0.01151 -0.01705 -3.08583 D26 -0.01809 0.00007 0.00158 0.00264 0.00422 -0.01388 D27 3.12955 0.00004 0.00288 0.00032 0.00319 3.13275 D28 -3.14152 0.00005 -0.00012 0.00230 0.00219 -3.13933 D29 0.00613 0.00002 0.00118 -0.00002 0.00116 0.00729 Item Value Threshold Converged? Maximum Force 0.000403 0.000450 YES RMS Force 0.000145 0.000300 YES Maximum Displacement 0.051588 0.001800 NO RMS Displacement 0.017115 0.001200 NO Predicted change in Energy=-1.760309D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.869185 0.604506 0.017255 2 1 0 -2.702225 1.496941 0.617595 3 1 0 -3.836922 0.521413 -0.470262 4 6 0 -0.570369 -0.296704 0.523226 5 6 0 0.570369 -0.296704 -0.523226 6 1 0 -0.477419 0.590027 1.162329 7 1 0 -0.441032 -1.171672 1.179092 8 1 0 0.441032 -1.171672 -1.179092 9 1 0 0.477419 0.590027 -1.162329 10 6 0 1.934864 -0.338648 0.106945 11 6 0 2.869185 0.604506 -0.017255 12 1 0 2.147297 -1.215750 0.721873 13 1 0 2.702225 1.496941 -0.617595 14 1 0 3.836922 0.521413 0.470262 15 6 0 -1.934864 -0.338648 -0.106945 16 1 0 -2.147297 -1.215750 -0.721873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088450 0.000000 3 H 1.086781 1.850033 0.000000 4 C 2.520464 2.787629 3.510940 0.000000 5 C 3.596502 3.902371 4.482894 1.548013 0.000000 6 H 2.651782 2.463532 3.735816 1.096989 2.173763 7 H 3.224996 3.542565 4.137508 1.101117 2.164807 8 H 3.942537 4.497738 4.655091 2.164807 1.101117 9 H 3.548435 3.755098 4.370035 2.173763 1.096989 10 C 4.896577 5.013256 5.863990 2.539929 1.503569 11 C 5.738474 5.678035 6.721904 3.596502 2.520464 12 H 5.382835 5.557647 6.344273 2.875729 2.209439 13 H 5.678035 5.543805 6.613154 3.902371 2.787629 14 H 6.721904 6.613154 7.731266 4.482894 3.510940 15 C 1.333387 2.117354 2.118851 1.503569 2.539929 16 H 2.093027 3.075843 2.436366 2.209439 2.875729 6 7 8 9 10 6 H 0.000000 7 H 1.762155 0.000000 8 H 3.070731 2.517752 0.000000 9 H 2.513116 3.070731 1.762155 0.000000 10 C 2.792021 2.736478 2.139943 2.144211 0.000000 11 C 3.548435 3.942537 3.224996 2.651782 1.333387 12 H 3.216204 2.628772 2.554790 3.098313 1.092050 13 H 3.755098 4.497738 3.542565 2.463532 2.117354 14 H 4.370035 4.655091 4.137508 3.735816 2.118851 15 C 2.144211 2.139943 2.736478 2.792021 3.875634 16 H 3.098313 2.554790 2.628772 3.216204 4.256793 11 12 13 14 15 11 C 0.000000 12 H 2.093027 0.000000 13 H 1.088450 3.075843 0.000000 14 H 1.086781 2.436366 1.850033 0.000000 15 C 4.896577 4.256793 5.013256 5.863990 0.000000 16 H 5.382835 4.530778 5.557647 6.344273 1.092050 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.453286 2.833205 0.602945 2 1 0 -0.166301 2.766909 1.495381 3 1 0 1.092837 3.707941 0.519853 4 6 0 -0.422655 0.648420 -0.298264 5 6 0 0.422655 -0.648420 -0.298264 6 1 0 -1.068351 0.661487 0.588467 7 1 0 -1.090851 0.628340 -1.173232 8 1 0 1.090851 -0.628340 -1.173232 9 1 0 1.068351 -0.661487 0.588467 10 6 0 -0.422655 -1.891163 -0.340208 11 6 0 -0.453286 -2.833205 0.602945 12 1 0 -1.064087 -1.999926 -1.217311 13 1 0 0.166301 -2.766909 1.495381 14 1 0 -1.092837 -3.707941 0.519853 15 6 0 0.422655 1.891163 -0.340208 16 1 0 1.064087 1.999926 -1.217311 --------------------------------------------------------------------- Rotational constants (GHZ): 12.7057322 1.3868409 1.3479331 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B 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 211.7214937598 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 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) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) 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=19759383. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611796028 A.U. after 10 cycles Convg = 0.2756D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000008286 0.000103269 0.000146137 2 1 -0.000042481 0.000020454 -0.000026453 3 1 -0.000035505 0.000003574 0.000012406 4 6 0.000338882 -0.000081919 0.000364843 5 6 -0.000338882 -0.000081919 -0.000364843 6 1 -0.000022401 0.000005383 -0.000098326 7 1 -0.000059542 0.000054979 -0.000060821 8 1 0.000059542 0.000054979 0.000060821 9 1 0.000022401 0.000005383 0.000098326 10 6 0.000239421 -0.000119257 0.000272212 11 6 0.000008286 0.000103269 -0.000146137 12 1 -0.000117736 0.000013517 -0.000000136 13 1 0.000042481 0.000020454 0.000026453 14 1 0.000035505 0.000003574 -0.000012406 15 6 -0.000239421 -0.000119257 -0.000272212 16 1 0.000117736 0.000013517 0.000000136 ------------------------------------------------------------------- Cartesian Forces: Max 0.000364843 RMS 0.000140127 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000248572 RMS 0.000066114 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.05D-05 DEPred=-1.76D-05 R= 1.16D+00 SS= 1.41D+00 RLast= 7.60D-02 DXNew= 5.6751D-01 2.2800D-01 Trust test= 1.16D+00 RLast= 7.60D-02 DXMaxT set to 3.37D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00233 0.00325 0.00648 0.01695 0.01704 Eigenvalues --- 0.03130 0.03199 0.03199 0.03219 0.04026 Eigenvalues --- 0.04065 0.05392 0.05421 0.09214 0.09337 Eigenvalues --- 0.12843 0.12846 0.15960 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16829 0.21787 0.21941 Eigenvalues --- 0.22000 0.22116 0.27260 0.31463 0.33583 Eigenvalues --- 0.35172 0.35222 0.35561 0.35783 0.36355 Eigenvalues --- 0.36511 0.36656 0.36747 0.36806 0.37456 Eigenvalues --- 0.62913 0.69523 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-7.12200747D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.28182 -0.37091 0.08909 Iteration 1 RMS(Cart)= 0.00824090 RMS(Int)= 0.00002806 Iteration 2 RMS(Cart)= 0.00004385 RMS(Int)= 0.00000045 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000045 ClnCor: largest displacement from symmetrization is 3.05D-12 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05687 0.00000 -0.00013 0.00007 -0.00006 2.05682 R2 2.05372 0.00003 -0.00017 0.00015 -0.00002 2.05370 R3 2.51974 0.00016 0.00011 0.00002 0.00013 2.51987 R4 2.92532 0.00001 -0.00039 -0.00029 -0.00068 2.92464 R5 2.07301 -0.00005 -0.00002 0.00003 0.00001 2.07302 R6 2.08081 -0.00009 0.00012 -0.00014 -0.00002 2.08079 R7 2.84133 0.00025 -0.00019 0.00050 0.00031 2.84164 R8 2.08081 -0.00009 0.00012 -0.00014 -0.00002 2.08079 R9 2.07301 -0.00005 -0.00002 0.00003 0.00001 2.07302 R10 2.84133 0.00025 -0.00019 0.00050 0.00031 2.84164 R11 2.51974 0.00016 0.00011 0.00002 0.00013 2.51987 R12 2.06368 -0.00003 -0.00010 0.00005 -0.00004 2.06363 R13 2.05687 0.00000 -0.00013 0.00007 -0.00006 2.05682 R14 2.05372 0.00003 -0.00017 0.00015 -0.00002 2.05370 R15 2.06368 -0.00003 -0.00010 0.00005 -0.00004 2.06363 A1 2.03387 -0.00005 0.00011 -0.00015 -0.00004 2.03383 A2 2.12216 0.00006 0.00000 0.00028 0.00029 2.12244 A3 2.12715 -0.00001 -0.00011 -0.00014 -0.00025 2.12690 A4 1.90858 0.00002 0.00020 0.00027 0.00048 1.90905 A5 1.89240 0.00002 -0.00005 0.00014 0.00009 1.89250 A6 1.96646 -0.00005 0.00079 -0.00066 0.00013 1.96659 A7 1.86016 0.00002 -0.00068 0.00067 -0.00002 1.86015 A8 1.92157 0.00000 -0.00039 0.00018 -0.00020 1.92136 A9 1.91141 -0.00001 0.00005 -0.00053 -0.00049 1.91093 A10 1.89240 0.00002 -0.00005 0.00014 0.00009 1.89250 A11 1.90858 0.00002 0.00020 0.00027 0.00048 1.90905 A12 1.96646 -0.00005 0.00079 -0.00066 0.00013 1.96659 A13 1.86016 0.00002 -0.00068 0.00067 -0.00002 1.86015 A14 1.91141 -0.00001 0.00005 -0.00053 -0.00049 1.91093 A15 1.92157 0.00000 -0.00039 0.00018 -0.00020 1.92136 A16 2.18600 -0.00003 0.00032 -0.00037 -0.00005 2.18596 A17 2.02077 -0.00009 0.00004 -0.00026 -0.00022 2.02055 A18 2.07631 0.00012 -0.00036 0.00065 0.00030 2.07660 A19 2.12216 0.00006 0.00000 0.00028 0.00029 2.12244 A20 2.12715 -0.00001 -0.00011 -0.00014 -0.00025 2.12690 A21 2.03387 -0.00005 0.00011 -0.00015 -0.00004 2.03383 A22 2.18600 -0.00003 0.00032 -0.00037 -0.00005 2.18596 A23 2.07631 0.00012 -0.00036 0.00065 0.00030 2.07660 A24 2.02077 -0.00009 0.00004 -0.00026 -0.00022 2.02055 D1 -0.01388 0.00002 0.00091 0.00093 0.00184 -0.01203 D2 -3.13933 0.00001 0.00064 -0.00063 0.00001 -3.13933 D3 3.13275 0.00003 0.00039 0.00172 0.00212 3.13486 D4 0.00729 0.00001 0.00012 0.00016 0.00028 0.00757 D5 -3.10547 0.00000 -0.00128 0.00191 0.00064 -3.10484 D6 -1.08375 0.00005 -0.00201 0.00293 0.00092 -1.08282 D7 1.05916 0.00003 -0.00181 0.00291 0.00110 1.06026 D8 1.15598 -0.00005 -0.00055 0.00090 0.00035 1.15633 D9 -3.10547 0.00000 -0.00128 0.00191 0.00064 -3.10484 D10 -0.96257 -0.00002 -0.00108 0.00189 0.00081 -0.96176 D11 -0.96257 -0.00002 -0.00108 0.00189 0.00081 -0.96176 D12 1.05916 0.00003 -0.00181 0.00291 0.00110 1.06026 D13 -3.08112 0.00001 -0.00162 0.00289 0.00128 -3.07984 D14 -2.06417 -0.00005 -0.00462 -0.00652 -0.01115 -2.07532 D15 1.06174 -0.00003 -0.00436 -0.00499 -0.00936 1.05238 D16 0.07144 -0.00005 -0.00409 -0.00650 -0.01059 0.06086 D17 -3.08583 -0.00004 -0.00383 -0.00497 -0.00880 -3.09463 D18 2.11131 -0.00004 -0.00512 -0.00590 -0.01101 2.10029 D19 -1.04597 -0.00002 -0.00486 -0.00437 -0.00922 -1.05519 D20 -2.06417 -0.00005 -0.00462 -0.00652 -0.01115 -2.07532 D21 1.06174 -0.00003 -0.00436 -0.00499 -0.00936 1.05238 D22 2.11131 -0.00004 -0.00512 -0.00590 -0.01101 2.10029 D23 -1.04597 -0.00002 -0.00486 -0.00437 -0.00922 -1.05519 D24 0.07144 -0.00005 -0.00409 -0.00650 -0.01059 0.06086 D25 -3.08583 -0.00004 -0.00383 -0.00497 -0.00880 -3.09463 D26 -0.01388 0.00002 0.00091 0.00093 0.00184 -0.01203 D27 3.13275 0.00003 0.00039 0.00172 0.00212 3.13486 D28 -3.13933 0.00001 0.00064 -0.00063 0.00001 -3.13933 D29 0.00729 0.00001 0.00012 0.00016 0.00028 0.00757 Item Value Threshold Converged? Maximum Force 0.000249 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.021535 0.001800 NO RMS Displacement 0.008247 0.001200 NO Predicted change in Energy=-2.296414D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.874061 0.600618 0.020712 2 1 0 -2.712273 1.488944 0.628463 3 1 0 -3.841198 0.516175 -0.467740 4 6 0 -0.571342 -0.293766 0.521897 5 6 0 0.571342 -0.293766 -0.521897 6 1 0 -0.480444 0.593066 1.161162 7 1 0 -0.443377 -1.168598 1.178195 8 1 0 0.443377 -1.168598 -1.178195 9 1 0 0.480444 0.593066 -1.161162 10 6 0 1.934713 -0.336598 0.111028 11 6 0 2.874061 0.600618 -0.020712 12 1 0 2.142040 -1.209727 0.733268 13 1 0 2.712273 1.488944 -0.628463 14 1 0 3.841198 0.516175 0.467740 15 6 0 -1.934713 -0.336598 -0.111028 16 1 0 -2.142040 -1.209727 -0.733268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088421 0.000000 3 H 1.086770 1.849976 0.000000 4 C 2.520640 2.788010 3.511032 0.000000 5 C 3.600715 3.909414 4.486585 1.547654 0.000000 6 H 2.651431 2.463215 3.735492 1.096993 2.173802 7 H 3.221509 3.537320 4.134338 1.101105 2.164555 8 H 3.946251 4.503851 4.658410 2.164555 1.101105 9 H 3.556626 3.768130 4.377595 2.173802 1.096993 10 C 4.900085 5.019445 5.867141 2.539874 1.503732 11 C 5.748271 5.693653 6.730651 3.600715 2.520640 12 H 5.380181 5.555013 6.341947 2.871603 2.209416 13 H 5.693653 5.568265 6.627224 3.909414 2.788010 14 H 6.730651 6.627224 7.739142 4.486585 3.511032 15 C 1.333456 2.117558 2.118761 1.503732 2.539874 16 H 2.093249 3.076086 2.436469 2.209416 2.871603 6 7 8 9 10 6 H 0.000000 7 H 1.762136 0.000000 8 H 3.070748 2.517718 0.000000 9 H 2.513265 3.070748 1.762136 0.000000 10 C 2.792855 2.736125 2.139721 2.144211 0.000000 11 C 3.556626 3.946251 3.221509 2.651431 1.333456 12 H 3.211009 2.623743 2.557506 3.098359 1.092026 13 H 3.768130 4.503851 3.537320 2.463215 2.117558 14 H 4.377595 4.658410 4.134338 3.735492 2.118761 15 C 2.144211 2.139721 2.736125 2.792855 3.875792 16 H 3.098359 2.557506 2.623743 3.211009 4.253834 11 12 13 14 15 11 C 0.000000 12 H 2.093249 0.000000 13 H 1.088421 3.076086 0.000000 14 H 1.086770 2.436469 1.849976 0.000000 15 C 4.900085 4.253834 5.019445 5.867141 0.000000 16 H 5.380181 4.528141 5.555013 6.341947 1.092026 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.444557 2.839547 0.598819 2 1 0 -0.181364 2.778219 1.487145 3 1 0 1.083047 3.714915 0.514376 4 6 0 -0.422584 0.648252 -0.295565 5 6 0 0.422584 -0.648252 -0.295565 6 1 0 -1.068133 0.661980 0.591266 7 1 0 -1.090938 0.628156 -1.170398 8 1 0 1.090938 -0.628156 -1.170398 9 1 0 1.068133 -0.661980 0.591266 10 6 0 -0.422584 -1.891260 -0.338397 11 6 0 -0.444557 -2.839547 0.598819 12 1 0 -1.070169 -1.995183 -1.211526 13 1 0 0.181364 -2.778219 1.487145 14 1 0 -1.083047 -3.714915 0.514376 15 6 0 0.422584 1.891260 -0.338397 16 1 0 1.070169 1.995183 -1.211526 --------------------------------------------------------------------- Rotational constants (GHZ): 12.7850554 1.3835660 1.3459818 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B 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 211.6854794385 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 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) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) 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=19759383. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611799495 A.U. after 9 cycles Convg = 0.5315D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000030633 0.000005835 0.000075328 2 1 -0.000019616 0.000018825 -0.000013651 3 1 -0.000039348 0.000025500 -0.000012347 4 6 0.000186331 -0.000042229 0.000284403 5 6 -0.000186331 -0.000042229 -0.000284403 6 1 -0.000016625 -0.000006870 -0.000075008 7 1 -0.000033221 0.000022615 -0.000051525 8 1 0.000033221 0.000022615 0.000051525 9 1 0.000016625 -0.000006870 0.000075008 10 6 0.000231604 -0.000025649 0.000122203 11 6 -0.000030633 0.000005835 -0.000075328 12 1 -0.000085238 0.000001972 -0.000004783 13 1 0.000019616 0.000018825 0.000013651 14 1 0.000039348 0.000025500 0.000012347 15 6 -0.000231604 -0.000025649 -0.000122203 16 1 0.000085238 0.000001972 0.000004783 ------------------------------------------------------------------- Cartesian Forces: Max 0.000284403 RMS 0.000094440 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000188416 RMS 0.000045425 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= -3.47D-06 DEPred=-2.30D-06 R= 1.51D+00 SS= 1.41D+00 RLast= 3.52D-02 DXNew= 5.6751D-01 1.0566D-01 Trust test= 1.51D+00 RLast= 3.52D-02 DXMaxT set to 3.37D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00222 0.00256 0.00648 0.01705 0.01733 Eigenvalues --- 0.03138 0.03199 0.03199 0.03256 0.04024 Eigenvalues --- 0.04087 0.05275 0.05391 0.09209 0.09339 Eigenvalues --- 0.12844 0.12849 0.15958 0.15999 0.16000 Eigenvalues --- 0.16000 0.16026 0.16131 0.21752 0.21942 Eigenvalues --- 0.22000 0.22087 0.27581 0.31463 0.31886 Eigenvalues --- 0.34906 0.35172 0.35561 0.35616 0.36355 Eigenvalues --- 0.36416 0.36656 0.36710 0.36806 0.37761 Eigenvalues --- 0.62913 0.68507 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-3.14875422D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.52165 -0.47642 -0.15293 0.10769 Iteration 1 RMS(Cart)= 0.00390977 RMS(Int)= 0.00000788 Iteration 2 RMS(Cart)= 0.00001128 RMS(Int)= 0.00000093 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000093 ClnCor: largest displacement from symmetrization is 3.00D-12 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05682 0.00000 -0.00003 0.00001 -0.00001 2.05681 R2 2.05370 0.00004 0.00004 0.00008 0.00012 2.05382 R3 2.51987 0.00006 0.00031 -0.00027 0.00003 2.51990 R4 2.92464 0.00009 0.00009 0.00007 0.00016 2.92480 R5 2.07302 -0.00005 -0.00016 -0.00001 -0.00016 2.07285 R6 2.08079 -0.00005 -0.00019 0.00002 -0.00017 2.08062 R7 2.84164 0.00019 0.00067 0.00008 0.00075 2.84239 R8 2.08079 -0.00005 -0.00019 0.00002 -0.00017 2.08062 R9 2.07302 -0.00005 -0.00016 -0.00001 -0.00016 2.07285 R10 2.84164 0.00019 0.00067 0.00008 0.00075 2.84239 R11 2.51987 0.00006 0.00031 -0.00027 0.00003 2.51990 R12 2.06363 -0.00002 -0.00010 0.00002 -0.00008 2.06355 R13 2.05682 0.00000 -0.00003 0.00001 -0.00001 2.05681 R14 2.05370 0.00004 0.00004 0.00008 0.00012 2.05382 R15 2.06363 -0.00002 -0.00010 0.00002 -0.00008 2.06355 A1 2.03383 -0.00004 -0.00026 0.00000 -0.00026 2.03357 A2 2.12244 0.00002 0.00031 -0.00014 0.00017 2.12261 A3 2.12690 0.00002 -0.00004 0.00014 0.00010 2.12700 A4 1.90905 0.00000 0.00008 -0.00001 0.00008 1.90913 A5 1.89250 0.00001 0.00011 0.00009 0.00019 1.89269 A6 1.96659 -0.00001 -0.00009 -0.00010 -0.00020 1.96640 A7 1.86015 0.00002 0.00037 0.00021 0.00058 1.86073 A8 1.92136 -0.00001 -0.00029 -0.00002 -0.00031 1.92105 A9 1.91093 -0.00001 -0.00015 -0.00014 -0.00029 1.91063 A10 1.89250 0.00001 0.00011 0.00009 0.00019 1.89269 A11 1.90905 0.00000 0.00008 -0.00001 0.00008 1.90913 A12 1.96659 -0.00001 -0.00009 -0.00010 -0.00020 1.96640 A13 1.86015 0.00002 0.00037 0.00021 0.00058 1.86073 A14 1.91093 -0.00001 -0.00015 -0.00014 -0.00029 1.91063 A15 1.92136 -0.00001 -0.00029 -0.00002 -0.00031 1.92105 A16 2.18596 -0.00001 0.00000 -0.00008 -0.00008 2.18588 A17 2.02055 -0.00008 -0.00054 -0.00006 -0.00060 2.01995 A18 2.07660 0.00008 0.00055 0.00013 0.00068 2.07728 A19 2.12244 0.00002 0.00031 -0.00014 0.00017 2.12261 A20 2.12690 0.00002 -0.00004 0.00014 0.00010 2.12700 A21 2.03383 -0.00004 -0.00026 0.00000 -0.00026 2.03357 A22 2.18596 -0.00001 0.00000 -0.00008 -0.00008 2.18588 A23 2.07660 0.00008 0.00055 0.00013 0.00068 2.07728 A24 2.02055 -0.00008 -0.00054 -0.00006 -0.00060 2.01995 D1 -0.01203 0.00001 0.00081 -0.00008 0.00073 -0.01130 D2 -3.13933 0.00001 0.00013 0.00058 0.00071 -3.13862 D3 3.13486 -0.00001 0.00063 -0.00064 -0.00001 3.13485 D4 0.00757 -0.00001 -0.00005 0.00003 -0.00003 0.00754 D5 -3.10484 0.00000 -0.00021 -0.00118 -0.00140 -3.10623 D6 -1.08282 0.00004 0.00033 -0.00089 -0.00056 -1.08338 D7 1.06026 0.00001 -0.00003 -0.00100 -0.00103 1.05923 D8 1.15633 -0.00003 -0.00076 -0.00148 -0.00224 1.15409 D9 -3.10484 0.00000 -0.00021 -0.00118 -0.00140 -3.10623 D10 -0.96176 -0.00002 -0.00058 -0.00129 -0.00187 -0.96363 D11 -0.96176 -0.00002 -0.00058 -0.00129 -0.00187 -0.96363 D12 1.06026 0.00001 -0.00003 -0.00100 -0.00103 1.05923 D13 -3.07984 -0.00001 -0.00040 -0.00111 -0.00151 -3.08135 D14 -2.07532 -0.00001 -0.00470 -0.00032 -0.00501 -2.08033 D15 1.05238 -0.00001 -0.00402 -0.00096 -0.00498 1.04740 D16 0.06086 -0.00002 -0.00486 -0.00042 -0.00528 0.05558 D17 -3.09463 -0.00003 -0.00418 -0.00106 -0.00524 -3.09987 D18 2.10029 0.00000 -0.00466 -0.00026 -0.00492 2.09537 D19 -1.05519 -0.00001 -0.00398 -0.00091 -0.00489 -1.06008 D20 -2.07532 -0.00001 -0.00470 -0.00032 -0.00501 -2.08033 D21 1.05238 -0.00001 -0.00402 -0.00096 -0.00498 1.04740 D22 2.10029 0.00000 -0.00466 -0.00026 -0.00492 2.09537 D23 -1.05519 -0.00001 -0.00398 -0.00091 -0.00489 -1.06008 D24 0.06086 -0.00002 -0.00486 -0.00042 -0.00528 0.05558 D25 -3.09463 -0.00003 -0.00418 -0.00106 -0.00524 -3.09987 D26 -0.01203 0.00001 0.00081 -0.00008 0.00073 -0.01130 D27 3.13486 -0.00001 0.00063 -0.00064 -0.00001 3.13485 D28 -3.13933 0.00001 0.00013 0.00058 0.00071 -3.13862 D29 0.00757 -0.00001 -0.00005 0.00003 -0.00003 0.00754 Item Value Threshold Converged? Maximum Force 0.000188 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.012226 0.001800 NO RMS Displacement 0.003910 0.001200 NO Predicted change in Energy=-7.035022D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.875826 0.599614 0.022721 2 1 0 -2.715839 1.485439 0.634575 3 1 0 -3.842508 0.516278 -0.466962 4 6 0 -0.571799 -0.293677 0.521458 5 6 0 0.571799 -0.293677 -0.521458 6 1 0 -0.481335 0.592913 1.160973 7 1 0 -0.445214 -1.169017 1.177192 8 1 0 0.445214 -1.169017 -1.177192 9 1 0 0.481335 0.592913 -1.160973 10 6 0 1.934907 -0.335475 0.113041 11 6 0 2.875826 0.599614 -0.022721 12 1 0 2.139692 -1.205961 0.739738 13 1 0 2.715839 1.485439 -0.634575 14 1 0 3.842508 0.516278 0.466962 15 6 0 -1.934907 -0.335475 -0.113041 16 1 0 -2.139692 -1.205961 -0.739738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088415 0.000000 3 H 1.086833 1.849875 0.000000 4 C 2.520962 2.788360 3.511486 0.000000 5 C 3.602808 3.912829 4.488330 1.547738 0.000000 6 H 2.651274 2.463068 3.735442 1.096907 2.173869 7 H 3.220052 3.535012 4.133409 1.101014 2.164706 8 H 3.949324 4.507870 4.661460 2.164706 1.101014 9 H 3.559734 3.773925 4.379856 2.173869 1.096907 10 C 4.901602 5.021669 5.868595 2.540104 1.504127 11 C 5.751832 5.699425 6.733521 3.602808 2.520962 12 H 5.378629 5.552556 6.341053 2.869163 2.209336 13 H 5.699425 5.577980 6.631687 3.912829 2.788360 14 H 6.733521 6.631687 7.741555 4.488330 3.511486 15 C 1.333474 2.117667 2.118888 1.504127 2.540104 16 H 2.093643 3.076413 2.437232 2.209336 2.869163 6 7 8 9 10 6 H 0.000000 7 H 1.762376 0.000000 8 H 3.070815 2.517138 0.000000 9 H 2.513595 3.070815 1.762376 0.000000 10 C 2.792542 2.737186 2.139784 2.144269 0.000000 11 C 3.559734 3.949324 3.220052 2.651274 1.333474 12 H 3.206738 2.621921 2.558758 3.098193 1.091986 13 H 3.773925 4.507870 3.535012 2.463068 2.117667 14 H 4.379856 4.661460 4.133409 3.735442 2.118888 15 C 2.144269 2.139784 2.737186 2.792542 3.876412 16 H 3.098193 2.558758 2.621921 3.206738 4.252921 11 12 13 14 15 11 C 0.000000 12 H 2.093643 0.000000 13 H 1.088415 3.076413 0.000000 14 H 1.086833 2.437232 1.849875 0.000000 15 C 4.901602 4.252921 5.021669 5.868595 0.000000 16 H 5.378629 4.527911 5.552556 6.341053 1.091986 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.440035 2.842053 0.597770 2 1 0 -0.189583 2.782539 1.483594 3 1 0 1.078796 3.717407 0.514434 4 6 0 -0.422721 0.648213 -0.295521 5 6 0 0.422721 -0.648213 -0.295521 6 1 0 -1.068460 0.661766 0.591069 7 1 0 -1.090277 0.628724 -1.170862 8 1 0 1.090277 -0.628724 -1.170862 9 1 0 1.068460 -0.661766 0.591069 10 6 0 -0.422721 -1.891547 -0.337320 11 6 0 -0.440035 -2.842053 0.597770 12 1 0 -1.074194 -1.992888 -1.207806 13 1 0 0.189583 -2.782539 1.483594 14 1 0 -1.078796 -3.717407 0.514434 15 6 0 0.422721 1.891547 -0.337320 16 1 0 1.074194 1.992888 -1.207806 --------------------------------------------------------------------- Rotational constants (GHZ): 12.8035637 1.3822498 1.3451456 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B 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 211.6574526564 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 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) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) 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=19759383. SCF Done: E(RB3LYP) = -234.611800367 A.U. after 8 cycles Convg = 0.2707D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000009146 -0.000011258 -0.000011953 2 1 -0.000000987 0.000001087 0.000007418 3 1 -0.000005403 0.000005131 0.000007360 4 6 0.000010140 -0.000005911 0.000025780 5 6 -0.000010140 -0.000005911 -0.000025780 6 1 0.000000841 0.000000161 -0.000005775 7 1 0.000004810 -0.000000318 -0.000001931 8 1 -0.000004810 -0.000000318 0.000001931 9 1 -0.000000841 0.000000161 0.000005775 10 6 0.000013540 0.000019059 0.000014361 11 6 -0.000009146 -0.000011258 0.000011953 12 1 -0.000004974 -0.000007951 -0.000005218 13 1 0.000000987 0.000001087 -0.000007418 14 1 0.000005403 0.000005131 -0.000007360 15 6 -0.000013540 0.000019059 -0.000014361 16 1 0.000004974 -0.000007951 0.000005218 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025780 RMS 0.000009686 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000011633 RMS 0.000005048 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= -8.72D-07 DEPred=-7.04D-07 R= 1.24D+00 Trust test= 1.24D+00 RLast= 1.83D-02 DXMaxT set to 3.37D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00231 0.00252 0.00648 0.01705 0.01737 Eigenvalues --- 0.03137 0.03199 0.03199 0.03281 0.04027 Eigenvalues --- 0.04048 0.04855 0.05391 0.09239 0.09337 Eigenvalues --- 0.12804 0.12842 0.14665 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16115 0.21633 0.21943 Eigenvalues --- 0.22000 0.22058 0.27317 0.29934 0.31463 Eigenvalues --- 0.34934 0.35172 0.35561 0.35569 0.36355 Eigenvalues --- 0.36421 0.36656 0.36715 0.36806 0.37842 Eigenvalues --- 0.62913 0.68126 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-5.06950107D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.95188 0.10913 -0.08071 0.01710 0.00260 Iteration 1 RMS(Cart)= 0.00006714 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000007 ClnCor: largest displacement from symmetrization is 1.02D-12 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05681 0.00000 0.00001 0.00000 0.00001 2.05682 R2 2.05382 0.00000 0.00001 0.00000 0.00001 2.05382 R3 2.51990 -0.00001 0.00002 -0.00003 -0.00001 2.51989 R4 2.92480 0.00000 0.00003 -0.00002 0.00001 2.92481 R5 2.07285 0.00000 -0.00001 -0.00001 -0.00002 2.07284 R6 2.08062 0.00000 -0.00002 0.00001 -0.00001 2.08061 R7 2.84239 0.00001 0.00005 0.00001 0.00005 2.84244 R8 2.08062 0.00000 -0.00002 0.00001 -0.00001 2.08061 R9 2.07285 0.00000 -0.00001 -0.00001 -0.00002 2.07284 R10 2.84239 0.00001 0.00005 0.00001 0.00005 2.84244 R11 2.51990 -0.00001 0.00002 -0.00003 -0.00001 2.51989 R12 2.06355 0.00000 0.00000 0.00000 0.00000 2.06356 R13 2.05681 0.00000 0.00001 0.00000 0.00001 2.05682 R14 2.05382 0.00000 0.00001 0.00000 0.00001 2.05382 R15 2.06355 0.00000 0.00000 0.00000 0.00000 2.06356 A1 2.03357 -0.00001 -0.00002 -0.00002 -0.00004 2.03352 A2 2.12261 -0.00001 0.00002 -0.00005 -0.00003 2.12258 A3 2.12700 0.00001 0.00000 0.00008 0.00007 2.12707 A4 1.90913 0.00000 -0.00001 -0.00002 -0.00003 1.90910 A5 1.89269 0.00000 0.00001 0.00000 0.00000 1.89269 A6 1.96640 -0.00001 -0.00006 -0.00001 -0.00008 1.96632 A7 1.86073 0.00000 0.00007 0.00000 0.00007 1.86079 A8 1.92105 0.00000 0.00002 -0.00003 -0.00001 1.92105 A9 1.91063 0.00001 -0.00001 0.00007 0.00006 1.91069 A10 1.89269 0.00000 0.00001 0.00000 0.00000 1.89269 A11 1.90913 0.00000 -0.00001 -0.00002 -0.00003 1.90910 A12 1.96640 -0.00001 -0.00006 -0.00001 -0.00008 1.96632 A13 1.86073 0.00000 0.00007 0.00000 0.00007 1.86079 A14 1.91063 0.00001 -0.00001 0.00007 0.00006 1.91069 A15 1.92105 0.00000 0.00002 -0.00003 -0.00001 1.92105 A16 2.18588 0.00000 -0.00002 0.00001 -0.00001 2.18587 A17 2.01995 -0.00001 -0.00003 -0.00004 -0.00006 2.01988 A18 2.07728 0.00001 0.00005 0.00002 0.00008 2.07736 A19 2.12261 -0.00001 0.00002 -0.00005 -0.00003 2.12258 A20 2.12700 0.00001 0.00000 0.00008 0.00007 2.12707 A21 2.03357 -0.00001 -0.00002 -0.00002 -0.00004 2.03352 A22 2.18588 0.00000 -0.00002 0.00001 -0.00001 2.18587 A23 2.07728 0.00001 0.00005 0.00002 0.00008 2.07736 A24 2.01995 -0.00001 -0.00003 -0.00004 -0.00006 2.01988 D1 -0.01130 0.00000 -0.00001 -0.00003 -0.00004 -0.01135 D2 -3.13862 -0.00001 -0.00008 -0.00013 -0.00021 -3.13882 D3 3.13485 0.00001 0.00005 0.00010 0.00016 3.13501 D4 0.00754 0.00000 -0.00001 0.00001 0.00000 0.00754 D5 -3.10623 0.00000 0.00016 -0.00011 0.00005 -3.10618 D6 -1.08338 0.00000 0.00024 -0.00013 0.00011 -1.08326 D7 1.05923 0.00000 0.00021 -0.00018 0.00003 1.05926 D8 1.15409 0.00000 0.00009 -0.00010 -0.00001 1.15408 D9 -3.10623 0.00000 0.00016 -0.00011 0.00005 -3.10618 D10 -0.96363 0.00000 0.00014 -0.00017 -0.00003 -0.96366 D11 -0.96363 0.00000 0.00014 -0.00017 -0.00003 -0.96366 D12 1.05923 0.00000 0.00021 -0.00018 0.00003 1.05926 D13 -3.08135 0.00000 0.00019 -0.00024 -0.00005 -3.08141 D14 -2.08033 0.00000 0.00006 -0.00004 0.00002 -2.08031 D15 1.04740 0.00000 0.00012 0.00005 0.00017 1.04758 D16 0.05558 -0.00001 0.00002 -0.00010 -0.00008 0.05550 D17 -3.09987 0.00000 0.00008 0.00000 0.00008 -3.09980 D18 2.09537 0.00000 0.00010 -0.00007 0.00003 2.09540 D19 -1.06008 0.00000 0.00016 0.00002 0.00019 -1.05990 D20 -2.08033 0.00000 0.00006 -0.00004 0.00002 -2.08031 D21 1.04740 0.00000 0.00012 0.00005 0.00017 1.04758 D22 2.09537 0.00000 0.00010 -0.00007 0.00003 2.09540 D23 -1.06008 0.00000 0.00016 0.00002 0.00019 -1.05990 D24 0.05558 -0.00001 0.00002 -0.00010 -0.00008 0.05550 D25 -3.09987 0.00000 0.00008 0.00000 0.00008 -3.09980 D26 -0.01130 0.00000 -0.00001 -0.00003 -0.00004 -0.01135 D27 3.13485 0.00001 0.00005 0.00010 0.00016 3.13501 D28 -3.13862 -0.00001 -0.00008 -0.00013 -0.00021 -3.13882 D29 0.00754 0.00000 -0.00001 0.00001 0.00000 0.00754 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000157 0.001800 YES RMS Displacement 0.000067 0.001200 YES Predicted change in Energy=-8.991741D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0884 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0868 -DE/DX = 0.0 ! ! R3 R(1,15) 1.3335 -DE/DX = 0.0 ! ! R4 R(4,5) 1.5477 -DE/DX = 0.0 ! ! R5 R(4,6) 1.0969 -DE/DX = 0.0 ! ! R6 R(4,7) 1.101 -DE/DX = 0.0 ! ! R7 R(4,15) 1.5041 -DE/DX = 0.0 ! ! R8 R(5,8) 1.101 -DE/DX = 0.0 ! ! R9 R(5,9) 1.0969 -DE/DX = 0.0 ! ! R10 R(5,10) 1.5041 -DE/DX = 0.0 ! ! R11 R(10,11) 1.3335 -DE/DX = 0.0 ! ! R12 R(10,12) 1.092 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0884 -DE/DX = 0.0 ! ! R14 R(11,14) 1.0868 -DE/DX = 0.0 ! ! R15 R(15,16) 1.092 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.5148 -DE/DX = 0.0 ! ! A2 A(2,1,15) 121.6166 -DE/DX = 0.0 ! ! A3 A(3,1,15) 121.8682 -DE/DX = 0.0 ! ! A4 A(5,4,6) 109.3852 -DE/DX = 0.0 ! ! A5 A(5,4,7) 108.4433 -DE/DX = 0.0 ! ! A6 A(5,4,15) 112.6662 -DE/DX = 0.0 ! ! A7 A(6,4,7) 106.6117 -DE/DX = 0.0 ! ! A8 A(6,4,15) 110.0683 -DE/DX = 0.0 ! ! A9 A(7,4,15) 109.4713 -DE/DX = 0.0 ! ! A10 A(4,5,8) 108.4433 -DE/DX = 0.0 ! ! A11 A(4,5,9) 109.3852 -DE/DX = 0.0 ! ! A12 A(4,5,10) 112.6662 -DE/DX = 0.0 ! ! A13 A(8,5,9) 106.6117 -DE/DX = 0.0 ! ! A14 A(8,5,10) 109.4713 -DE/DX = 0.0 ! ! A15 A(9,5,10) 110.0683 -DE/DX = 0.0 ! ! A16 A(5,10,11) 125.2416 -DE/DX = 0.0 ! ! A17 A(5,10,12) 115.7345 -DE/DX = 0.0 ! ! A18 A(11,10,12) 119.0193 -DE/DX = 0.0 ! ! A19 A(10,11,13) 121.6166 -DE/DX = 0.0 ! ! A20 A(10,11,14) 121.8682 -DE/DX = 0.0 ! ! A21 A(13,11,14) 116.5148 -DE/DX = 0.0 ! ! A22 A(1,15,4) 125.2416 -DE/DX = 0.0 ! ! A23 A(1,15,16) 119.0193 -DE/DX = 0.0 ! ! A24 A(4,15,16) 115.7345 -DE/DX = 0.0 ! ! D1 D(2,1,15,4) -0.6475 -DE/DX = 0.0 ! ! D2 D(2,1,15,16) -179.8294 -DE/DX = 0.0 ! ! D3 D(3,1,15,4) 179.6139 -DE/DX = 0.0 ! ! D4 D(3,1,15,16) 0.432 -DE/DX = 0.0 ! ! D5 D(6,4,5,8) -177.9741 -DE/DX = 0.0 ! ! D6 D(6,4,5,9) -62.0729 -DE/DX = 0.0 ! ! D7 D(6,4,5,10) 60.6893 -DE/DX = 0.0 ! ! D8 D(7,4,5,8) 66.1247 -DE/DX = 0.0 ! ! D9 D(7,4,5,9) -177.9741 -DE/DX = 0.0 ! ! D10 D(7,4,5,10) -55.2119 -DE/DX = 0.0 ! ! D11 D(15,4,5,8) -55.2119 -DE/DX = 0.0 ! ! D12 D(15,4,5,9) 60.6893 -DE/DX = 0.0 ! ! D13 D(15,4,5,10) -176.5485 -DE/DX = 0.0 ! ! D14 D(5,4,15,1) -119.1942 -DE/DX = 0.0 ! ! D15 D(5,4,15,16) 60.0117 -DE/DX = 0.0 ! ! D16 D(6,4,15,1) 3.1845 -DE/DX = 0.0 ! ! D17 D(6,4,15,16) -177.6096 -DE/DX = 0.0 ! ! D18 D(7,4,15,1) 120.0559 -DE/DX = 0.0 ! ! D19 D(7,4,15,16) -60.7383 -DE/DX = 0.0 ! ! D20 D(4,5,10,11) -119.1942 -DE/DX = 0.0 ! ! D21 D(4,5,10,12) 60.0117 -DE/DX = 0.0 ! ! D22 D(8,5,10,11) 120.0559 -DE/DX = 0.0 ! ! D23 D(8,5,10,12) -60.7383 -DE/DX = 0.0 ! ! D24 D(9,5,10,11) 3.1845 -DE/DX = 0.0 ! ! D25 D(9,5,10,12) -177.6096 -DE/DX = 0.0 ! ! D26 D(5,10,11,13) -0.6475 -DE/DX = 0.0 ! ! D27 D(5,10,11,14) 179.6139 -DE/DX = 0.0 ! ! D28 D(12,10,11,13) -179.8294 -DE/DX = 0.0 ! ! D29 D(12,10,11,14) 0.432 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.875826 0.599614 0.022721 2 1 0 -2.715839 1.485439 0.634575 3 1 0 -3.842508 0.516278 -0.466962 4 6 0 -0.571799 -0.293677 0.521458 5 6 0 0.571799 -0.293677 -0.521458 6 1 0 -0.481335 0.592913 1.160973 7 1 0 -0.445214 -1.169017 1.177192 8 1 0 0.445214 -1.169017 -1.177192 9 1 0 0.481335 0.592913 -1.160973 10 6 0 1.934907 -0.335475 0.113041 11 6 0 2.875826 0.599614 -0.022721 12 1 0 2.139692 -1.205961 0.739738 13 1 0 2.715839 1.485439 -0.634575 14 1 0 3.842508 0.516278 0.466962 15 6 0 -1.934907 -0.335475 -0.113041 16 1 0 -2.139692 -1.205961 -0.739738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088415 0.000000 3 H 1.086833 1.849875 0.000000 4 C 2.520962 2.788360 3.511486 0.000000 5 C 3.602808 3.912829 4.488330 1.547738 0.000000 6 H 2.651274 2.463068 3.735442 1.096907 2.173869 7 H 3.220052 3.535012 4.133409 1.101014 2.164706 8 H 3.949324 4.507870 4.661460 2.164706 1.101014 9 H 3.559734 3.773925 4.379856 2.173869 1.096907 10 C 4.901602 5.021669 5.868595 2.540104 1.504127 11 C 5.751832 5.699425 6.733521 3.602808 2.520962 12 H 5.378629 5.552556 6.341053 2.869163 2.209336 13 H 5.699425 5.577980 6.631687 3.912829 2.788360 14 H 6.733521 6.631687 7.741555 4.488330 3.511486 15 C 1.333474 2.117667 2.118888 1.504127 2.540104 16 H 2.093643 3.076413 2.437232 2.209336 2.869163 6 7 8 9 10 6 H 0.000000 7 H 1.762376 0.000000 8 H 3.070815 2.517138 0.000000 9 H 2.513595 3.070815 1.762376 0.000000 10 C 2.792542 2.737186 2.139784 2.144269 0.000000 11 C 3.559734 3.949324 3.220052 2.651274 1.333474 12 H 3.206738 2.621921 2.558758 3.098193 1.091986 13 H 3.773925 4.507870 3.535012 2.463068 2.117667 14 H 4.379856 4.661460 4.133409 3.735442 2.118888 15 C 2.144269 2.139784 2.737186 2.792542 3.876412 16 H 3.098193 2.558758 2.621921 3.206738 4.252921 11 12 13 14 15 11 C 0.000000 12 H 2.093643 0.000000 13 H 1.088415 3.076413 0.000000 14 H 1.086833 2.437232 1.849875 0.000000 15 C 4.901602 4.252921 5.021669 5.868595 0.000000 16 H 5.378629 4.527911 5.552556 6.341053 1.091986 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.440035 2.842053 0.597770 2 1 0 -0.189583 2.782539 1.483594 3 1 0 1.078796 3.717407 0.514434 4 6 0 -0.422721 0.648213 -0.295521 5 6 0 0.422721 -0.648213 -0.295521 6 1 0 -1.068460 0.661766 0.591069 7 1 0 -1.090277 0.628724 -1.170862 8 1 0 1.090277 -0.628724 -1.170862 9 1 0 1.068460 -0.661766 0.591069 10 6 0 -0.422721 -1.891547 -0.337320 11 6 0 -0.440035 -2.842053 0.597770 12 1 0 -1.074194 -1.992888 -1.207806 13 1 0 0.189583 -2.782539 1.483594 14 1 0 -1.078796 -3.717407 0.514434 15 6 0 0.422721 1.891547 -0.337320 16 1 0 1.074194 1.992888 -1.207806 --------------------------------------------------------------------- Rotational constants (GHZ): 12.8035637 1.3822498 1.3451456 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18741 -10.18724 -10.18690 -10.18688 -10.17588 Alpha occ. eigenvalues -- -10.17588 -0.80861 -0.76778 -0.70919 -0.63014 Alpha occ. eigenvalues -- -0.55410 -0.54936 -0.47638 -0.45425 -0.42852 Alpha occ. eigenvalues -- -0.42754 -0.38947 -0.36530 -0.35971 -0.33983 Alpha occ. eigenvalues -- -0.32886 -0.25965 -0.24550 Alpha virt. eigenvalues -- 0.01933 0.02839 0.10689 0.12475 0.12892 Alpha virt. eigenvalues -- 0.12983 0.15196 0.17363 0.18034 0.18179 Alpha virt. eigenvalues -- 0.19960 0.20476 0.24530 0.29823 0.30926 Alpha virt. eigenvalues -- 0.37478 0.37840 0.50006 0.50152 0.52785 Alpha virt. eigenvalues -- 0.53750 0.54771 0.58103 0.60541 0.61218 Alpha virt. eigenvalues -- 0.65027 0.67131 0.67552 0.68904 0.70419 Alpha virt. eigenvalues -- 0.71492 0.74653 0.82794 0.84892 0.85624 Alpha virt. eigenvalues -- 0.86673 0.88863 0.90234 0.90981 0.93431 Alpha virt. eigenvalues -- 0.94673 0.94798 0.96724 0.98182 1.12229 Alpha virt. eigenvalues -- 1.13536 1.21583 1.23943 1.27473 1.35271 Alpha virt. eigenvalues -- 1.44360 1.48254 1.52645 1.52880 1.62172 Alpha virt. eigenvalues -- 1.68752 1.70496 1.80197 1.85685 1.86617 Alpha virt. eigenvalues -- 1.92442 1.92980 1.98325 1.99649 2.05649 Alpha virt. eigenvalues -- 2.05680 2.14766 2.18880 2.24133 2.25383 Alpha virt. eigenvalues -- 2.34358 2.35158 2.43026 2.45002 2.53009 Alpha virt. eigenvalues -- 2.60305 2.61656 2.74829 2.81636 2.86259 Alpha virt. eigenvalues -- 2.93104 4.10224 4.13136 4.18585 4.32560 Alpha virt. eigenvalues -- 4.39040 4.51439 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.004146 0.368826 0.365697 -0.032842 -0.001322 -0.006359 2 H 0.368826 0.573558 -0.043702 -0.012194 0.000173 0.006864 3 H 0.365697 -0.043702 0.568604 0.004939 -0.000103 0.000060 4 C -0.032842 -0.012194 0.004939 5.057367 0.350903 0.366380 5 C -0.001322 0.000173 -0.000103 0.350903 5.057367 -0.036616 6 H -0.006359 0.006864 0.000060 0.366380 -0.036616 0.587654 7 H 0.000647 0.000166 -0.000214 0.365670 -0.046363 -0.035355 8 H 0.000133 0.000020 0.000006 -0.046363 0.365670 0.005781 9 H 0.001436 0.000069 -0.000044 -0.036616 0.366380 -0.004920 10 C -0.000014 -0.000008 0.000002 -0.040648 0.385979 0.000821 11 C 0.000002 -0.000001 0.000000 -0.001322 -0.032842 0.001436 12 H -0.000001 0.000000 0.000000 -0.002088 -0.057110 -0.000162 13 H -0.000001 0.000000 0.000000 0.000173 -0.012194 0.000069 14 H 0.000000 0.000000 0.000000 -0.000103 0.004939 -0.000044 15 C 0.687049 -0.035141 -0.024989 0.385979 -0.040648 -0.037111 16 H -0.047008 0.006127 -0.008271 -0.057110 -0.002088 0.005275 7 8 9 10 11 12 1 C 0.000647 0.000133 0.001436 -0.000014 0.000002 -0.000001 2 H 0.000166 0.000020 0.000069 -0.000008 -0.000001 0.000000 3 H -0.000214 0.000006 -0.000044 0.000002 0.000000 0.000000 4 C 0.365670 -0.046363 -0.036616 -0.040648 -0.001322 -0.002088 5 C -0.046363 0.365670 0.366380 0.385979 -0.032842 -0.057110 6 H -0.035355 0.005781 -0.004920 0.000821 0.001436 -0.000162 7 H 0.605617 -0.004216 0.005781 -0.002587 0.000133 0.004504 8 H -0.004216 0.605617 -0.035355 -0.033930 0.000647 -0.001787 9 H 0.005781 -0.035355 0.587654 -0.037111 -0.006359 0.005275 10 C -0.002587 -0.033930 -0.037111 4.772219 0.687049 0.366162 11 C 0.000133 0.000647 -0.006359 0.687049 5.004146 -0.047008 12 H 0.004504 -0.001787 0.005275 0.366162 -0.047008 0.611335 13 H 0.000020 0.000166 0.006864 -0.035141 0.368826 0.006127 14 H 0.000006 -0.000214 0.000060 -0.024989 0.365697 -0.008271 15 C -0.033930 -0.002587 0.000821 0.004139 -0.000014 -0.000020 16 H -0.001787 0.004504 -0.000162 -0.000020 -0.000001 0.000004 13 14 15 16 1 C -0.000001 0.000000 0.687049 -0.047008 2 H 0.000000 0.000000 -0.035141 0.006127 3 H 0.000000 0.000000 -0.024989 -0.008271 4 C 0.000173 -0.000103 0.385979 -0.057110 5 C -0.012194 0.004939 -0.040648 -0.002088 6 H 0.000069 -0.000044 -0.037111 0.005275 7 H 0.000020 0.000006 -0.033930 -0.001787 8 H 0.000166 -0.000214 -0.002587 0.004504 9 H 0.006864 0.000060 0.000821 -0.000162 10 C -0.035141 -0.024989 0.004139 -0.000020 11 C 0.368826 0.365697 -0.000014 -0.000001 12 H 0.006127 -0.008271 -0.000020 0.000004 13 H 0.573558 -0.043702 -0.000008 0.000000 14 H -0.043702 0.568604 0.000002 0.000000 15 C -0.000008 0.000002 4.772219 0.366162 16 H 0.000000 0.000000 0.366162 0.611335 Mulliken atomic charges: 1 1 C -0.340388 2 H 0.135243 3 H 0.138016 4 C -0.302124 5 C -0.302124 6 H 0.146225 7 H 0.141910 8 H 0.141910 9 H 0.146225 10 C -0.041922 11 C -0.340388 12 H 0.123040 13 H 0.135243 14 H 0.138016 15 C -0.041922 16 H 0.123040 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.067128 4 C -0.013989 5 C -0.013989 10 C 0.081118 11 C -0.067128 15 C 0.081118 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 912.2512 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.2603 Tot= 0.2603 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.7574 YY= -39.0059 ZZ= -36.7821 XY= 1.4497 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5756 YY= -0.8241 ZZ= 1.3997 XY= 1.4497 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.5195 XYY= 0.0000 XXY= 0.0000 XXZ= -1.9966 XZZ= 0.0000 YZZ= 0.0000 YYZ= 5.0003 XYZ= -3.7036 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -119.3515 YYYY= -1005.4600 ZZZZ= -121.0410 XXXY= -74.2418 XXXZ= 0.0000 YYYX= -34.2698 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -185.5179 XXZZ= -38.6237 YYZZ= -186.0274 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -26.8363 N-N= 2.116574526564D+02 E-N=-9.652860567595D+02 KE= 2.322229611915D+02 Symmetry A KE= 1.174776287473D+02 Symmetry B KE= 1.147453324443D+02 1|1|UNPC-CHWS-265|FOpt|RB3LYP|6-31G(d)|C6H10|JL5810|04-Mar-2013|0||# o pt b3lyp/6-31g(d) geom=connectivity||1-5 hexadiene HF app 6-31G optimi sation||0,1|C,-2.8758264397,0.5996140867,0.0227207227|H,-2.7158389389, 1.4854388665,0.6345745652|H,-3.8425076182,0.5162784746,-0.4669615163|C ,-0.5717994915,-0.2936767226,0.5214582937|C,0.5717994927,-0.2936767228 ,-0.5214582937|H,-0.4813346379,0.5929134469,1.1609726688|H,-0.44521404 9,-1.1690174989,1.1771919095|H,0.4452140498,-1.1690174991,-1.177191909 5|H,0.4813346395,0.5929134467,-1.1609726688|C,1.9349068591,-0.33547547 08,0.1130405345|C,2.8758264413,0.5996140855,-0.0227207227|H,2.13969224 82,-1.2059614725,0.7397379882|H,2.7158389409,1.4854388653,-0.634574565 2|H,3.8425076198,0.5162784729,0.4669615163|C,-1.9349068579,-0.33547546 99,-0.1130405345|H,-2.1396922475,-1.2059614715,-0.7397379882||Version= EM64W-G09RevC.01|State=1-A|HF=-234.6118004|RMSD=2.707e-009|RMSF=9.686e -006|Dipole=0.,-0.1024182,0.|Quadrupole=-0.2657887,1.0406439,-0.774855 2,0.,1.0513767,0.|PG=C02 [X(C6H10)]||@ A leading authority is anyone who has guessed right more than once. -- Frank A. Clark Job cpu time: 0 days 0 hours 1 minutes 42.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 04 13:41:05 2013.