Entering Link 1 = C:\G09W\l1.exe PID= 868. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision A.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 18-Mar-2010 ****************************************** %chk=C:\Documents and Settings\pb307\Desktop\Comp Labs\Module 3\Cope\react anti 2 6-31g(d).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; ---------- [No Title] ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.87018 0.45411 0.16913 C 0.54394 -0.16987 0.52751 C -0.54394 0.16987 -0.52751 C -1.87018 -0.45411 -0.16913 C -2.95629 0.21904 0.14651 C 2.95629 -0.21904 -0.14651 H 1.89008 1.53086 0.16546 H 0.21002 0.19748 1.49289 H 0.64941 -1.24688 0.60263 H -0.21002 -0.19748 -1.49289 H -0.64941 1.24688 -0.60263 H -1.89008 -1.53086 -0.16546 H -3.87298 -0.27443 0.40785 H -2.9749 1.29351 0.15384 H 3.87298 0.27443 -0.40785 H 2.9749 -1.29351 -0.15384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5089 estimate D2E/DX2 ! ! R2 R(1,6) 1.3162 estimate D2E/DX2 ! ! R3 R(1,7) 1.0769 estimate D2E/DX2 ! ! R4 R(2,3) 1.553 estimate D2E/DX2 ! ! R5 R(2,8) 1.0855 estimate D2E/DX2 ! ! R6 R(2,9) 1.0848 estimate D2E/DX2 ! ! R7 R(3,4) 1.5089 estimate D2E/DX2 ! ! R8 R(3,10) 1.0855 estimate D2E/DX2 ! ! R9 R(3,11) 1.0848 estimate D2E/DX2 ! ! R10 R(4,5) 1.3162 estimate D2E/DX2 ! ! R11 R(4,12) 1.0769 estimate D2E/DX2 ! ! R12 R(5,13) 1.0734 estimate D2E/DX2 ! ! R13 R(5,14) 1.0747 estimate D2E/DX2 ! ! R14 R(6,15) 1.0734 estimate D2E/DX2 ! ! R15 R(6,16) 1.0747 estimate D2E/DX2 ! ! A1 A(2,1,6) 124.8031 estimate D2E/DX2 ! ! A2 A(2,1,7) 115.5007 estimate D2E/DX2 ! ! A3 A(6,1,7) 119.6882 estimate D2E/DX2 ! ! A4 A(1,2,3) 111.3382 estimate D2E/DX2 ! ! A5 A(1,2,8) 109.9771 estimate D2E/DX2 ! ! A6 A(1,2,9) 109.9727 estimate D2E/DX2 ! ! A7 A(3,2,8) 108.3384 estimate D2E/DX2 ! ! A8 A(3,2,9) 109.4113 estimate D2E/DX2 ! ! A9 A(8,2,9) 107.7168 estimate D2E/DX2 ! ! A10 A(2,3,4) 111.3382 estimate D2E/DX2 ! ! A11 A(2,3,10) 108.3384 estimate D2E/DX2 ! ! A12 A(2,3,11) 109.4113 estimate D2E/DX2 ! ! A13 A(4,3,10) 109.9771 estimate D2E/DX2 ! ! A14 A(4,3,11) 109.9727 estimate D2E/DX2 ! ! A15 A(10,3,11) 107.7168 estimate D2E/DX2 ! ! A16 A(3,4,5) 124.8031 estimate D2E/DX2 ! ! A17 A(3,4,12) 115.5007 estimate D2E/DX2 ! ! A18 A(5,4,12) 119.6882 estimate D2E/DX2 ! ! A19 A(4,5,13) 121.87 estimate D2E/DX2 ! ! A20 A(4,5,14) 121.8214 estimate D2E/DX2 ! ! A21 A(13,5,14) 116.3083 estimate D2E/DX2 ! ! A22 A(1,6,15) 121.87 estimate D2E/DX2 ! ! A23 A(1,6,16) 121.8214 estimate D2E/DX2 ! ! A24 A(15,6,16) 116.3083 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -114.6766 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 125.2295 estimate D2E/DX2 ! ! D3 D(6,1,2,9) 6.764 estimate D2E/DX2 ! ! D4 D(7,1,2,3) 64.2872 estimate D2E/DX2 ! ! D5 D(7,1,2,8) -55.8066 estimate D2E/DX2 ! ! D6 D(7,1,2,9) -174.2721 estimate D2E/DX2 ! ! D7 D(2,1,6,15) 179.1044 estimate D2E/DX2 ! ! D8 D(2,1,6,16) -1.0848 estimate D2E/DX2 ! ! D9 D(7,1,6,15) 0.1809 estimate D2E/DX2 ! ! D10 D(7,1,6,16) 179.9918 estimate D2E/DX2 ! ! D11 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D12 D(1,2,3,10) 58.9425 estimate D2E/DX2 ! ! D13 D(1,2,3,11) -58.2328 estimate D2E/DX2 ! ! D14 D(8,2,3,4) -58.9425 estimate D2E/DX2 ! ! D15 D(8,2,3,10) 180.0 estimate D2E/DX2 ! ! D16 D(8,2,3,11) 62.8247 estimate D2E/DX2 ! ! D17 D(9,2,3,4) 58.2328 estimate D2E/DX2 ! ! D18 D(9,2,3,10) -62.8247 estimate D2E/DX2 ! ! D19 D(9,2,3,11) 180.0 estimate D2E/DX2 ! ! D20 D(2,3,4,5) 114.6766 estimate D2E/DX2 ! ! D21 D(2,3,4,12) -64.2872 estimate D2E/DX2 ! ! D22 D(10,3,4,5) -125.2295 estimate D2E/DX2 ! ! D23 D(10,3,4,12) 55.8066 estimate D2E/DX2 ! ! D24 D(11,3,4,5) -6.764 estimate D2E/DX2 ! ! D25 D(11,3,4,12) 174.2721 estimate D2E/DX2 ! ! D26 D(3,4,5,13) -179.1044 estimate D2E/DX2 ! ! D27 D(3,4,5,14) 1.0848 estimate D2E/DX2 ! ! D28 D(12,4,5,13) -0.1809 estimate D2E/DX2 ! ! D29 D(12,4,5,14) -179.9918 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 1.870182 0.454114 0.169129 2 6 0 0.543936 -0.169875 0.527510 3 6 0 -0.543936 0.169875 -0.527510 4 6 0 -1.870182 -0.454114 -0.169129 5 6 0 -2.956288 0.219038 0.146506 6 6 0 2.956288 -0.219038 -0.146506 7 1 0 1.890084 1.530862 0.165461 8 1 0 0.210024 0.197480 1.492892 9 1 0 0.649407 -1.246879 0.602626 10 1 0 -0.210024 -0.197480 -1.492892 11 1 0 -0.649407 1.246879 -0.602626 12 1 0 -1.890084 -1.530862 -0.165461 13 1 0 -3.872984 -0.274428 0.407849 14 1 0 -2.974898 1.293505 0.153842 15 1 0 3.872984 0.274428 -0.407849 16 1 0 2.974898 -1.293505 -0.153842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508883 0.000000 3 C 2.528649 1.553050 0.000000 4 C 3.863887 2.528649 1.508883 0.000000 5 C 4.832245 3.542314 2.505226 1.316201 0.000000 6 C 1.316201 2.505226 3.542314 4.832245 5.936019 7 H 1.076939 2.199022 2.873491 4.265171 5.020813 8 H 2.138770 1.085545 2.156674 2.741194 3.440749 9 H 2.138128 1.084760 2.169901 2.751802 3.918928 10 H 2.741194 2.156674 1.085545 2.138770 3.225380 11 H 2.751802 2.169901 1.084760 2.138128 2.634266 12 H 4.265171 2.873491 2.199022 1.076939 2.072744 13 H 5.794111 4.419778 3.486382 2.091986 1.073378 14 H 4.917277 3.829269 2.763397 2.092577 1.074653 15 H 2.091986 3.486382 4.419778 5.794111 6.851959 16 H 2.092577 2.763397 3.829269 4.917277 6.128374 6 7 8 9 10 6 C 0.000000 7 H 2.072744 0.000000 8 H 3.225380 2.522416 0.000000 9 H 2.634266 3.073474 1.752656 0.000000 10 H 3.440749 3.185553 3.040943 2.496209 0.000000 11 H 3.918928 2.668261 2.496209 3.059148 1.752656 12 H 5.020813 4.875790 3.185553 2.668261 2.522416 13 H 6.851959 6.044069 4.250996 4.629862 4.127471 14 H 6.128374 4.870782 3.624645 4.448657 3.546730 15 H 1.073378 2.416445 4.127471 3.704981 4.250996 16 H 1.074653 3.042339 3.546730 2.445879 3.624645 11 12 13 14 15 11 H 0.000000 12 H 3.073474 0.000000 13 H 3.704981 2.416445 0.000000 14 H 2.445879 3.042339 1.824690 0.000000 15 H 4.629862 6.044069 7.808113 6.946042 0.000000 16 H 4.448657 4.870782 6.946042 6.495180 1.824690 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.870182 0.454114 0.169129 2 6 0 0.543936 -0.169875 0.527510 3 6 0 -0.543936 0.169875 -0.527510 4 6 0 -1.870182 -0.454114 -0.169129 5 6 0 -2.956288 0.219038 0.146506 6 6 0 2.956288 -0.219038 -0.146506 7 1 0 1.890084 1.530862 0.165461 8 1 0 0.210024 0.197480 1.492892 9 1 0 0.649407 -1.246879 0.602626 10 1 0 -0.210024 -0.197480 -1.492892 11 1 0 -0.649407 1.246879 -0.602626 12 1 0 -1.890084 -1.530862 -0.165461 13 1 0 -3.872984 -0.274428 0.407849 14 1 0 -2.974898 1.293505 0.153842 15 1 0 3.872984 0.274428 -0.407849 16 1 0 2.974898 -1.293505 -0.153842 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9027517 1.3638827 1.3466605 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0921247430 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 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 (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state of the initial guess is 1-AG. 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=19752336. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.609550827 A.U. after 13 cycles Convg = 0.2495D-08 -V/T = 2.0091 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18344 -10.18326 -10.18231 -10.18231 -10.17030 Alpha occ. eigenvalues -- -10.17030 -0.81014 -0.77124 -0.71176 -0.63159 Alpha occ. eigenvalues -- -0.55833 -0.54967 -0.47881 -0.46003 -0.44102 Alpha occ. eigenvalues -- -0.40209 -0.40157 -0.38035 -0.35149 -0.34133 Alpha occ. eigenvalues -- -0.32615 -0.26173 -0.24777 Alpha virt. eigenvalues -- 0.02331 0.03336 0.11079 0.11817 0.13258 Alpha virt. eigenvalues -- 0.15106 0.15612 0.16313 0.19168 0.19232 Alpha virt. eigenvalues -- 0.19682 0.20899 0.24090 0.29672 0.31580 Alpha virt. eigenvalues -- 0.37757 0.38179 0.48662 0.50989 0.53038 Alpha virt. eigenvalues -- 0.53215 0.54913 0.58116 0.60412 0.60608 Alpha virt. eigenvalues -- 0.65290 0.67154 0.68468 0.69638 0.70099 Alpha virt. eigenvalues -- 0.75211 0.76897 0.79560 0.84318 0.85746 Alpha virt. eigenvalues -- 0.87449 0.88791 0.90956 0.91332 0.94481 Alpha virt. eigenvalues -- 0.94560 0.96764 0.97902 1.00197 1.11368 Alpha virt. eigenvalues -- 1.18437 1.19741 1.31236 1.32488 1.34806 Alpha virt. eigenvalues -- 1.37437 1.47136 1.49151 1.60031 1.61916 Alpha virt. eigenvalues -- 1.68266 1.71870 1.75970 1.84552 1.91065 Alpha virt. eigenvalues -- 1.92666 1.95269 2.00604 2.00717 2.02948 Alpha virt. eigenvalues -- 2.10826 2.14548 2.21385 2.25214 2.26401 Alpha virt. eigenvalues -- 2.37022 2.38055 2.43399 2.47885 2.51590 Alpha virt. eigenvalues -- 2.61151 2.64058 2.79172 2.80630 2.87299 Alpha virt. eigenvalues -- 2.94863 4.11921 4.14379 4.19005 4.33366 Alpha virt. eigenvalues -- 4.40021 4.51776 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.758332 0.389220 -0.043181 0.004243 -0.000024 0.696072 2 C 0.389220 5.051683 0.355071 -0.043181 -0.002432 -0.032579 3 C -0.043181 0.355071 5.051683 0.389220 -0.032579 -0.002432 4 C 0.004243 -0.043181 0.389220 4.758332 0.696072 -0.000024 5 C -0.000024 -0.002432 -0.032579 0.696072 4.993796 -0.000002 6 C 0.696072 -0.032579 -0.002432 -0.000024 -0.000002 4.993796 7 H 0.368939 -0.057387 -0.001889 0.000007 0.000001 -0.049086 8 H -0.031319 0.364673 -0.043125 0.000367 0.002029 0.001487 9 H -0.037331 0.369322 -0.038279 -0.002159 0.000078 -0.007221 10 H 0.000367 -0.043125 0.364673 -0.031319 0.001487 0.002029 11 H -0.002159 -0.038279 0.369322 -0.037331 -0.007221 0.000078 12 H 0.000007 -0.001889 -0.057387 0.368939 -0.049086 0.000001 13 H 0.000002 -0.000113 0.005339 -0.024944 0.366701 0.000000 14 H -0.000013 0.000233 -0.013612 -0.035485 0.370518 0.000000 15 H -0.024944 0.005339 -0.000113 0.000002 0.000000 0.366701 16 H -0.035485 -0.013612 0.000233 -0.000013 0.000000 0.370518 7 8 9 10 11 12 1 C 0.368939 -0.031319 -0.037331 0.000367 -0.002159 0.000007 2 C -0.057387 0.364673 0.369322 -0.043125 -0.038279 -0.001889 3 C -0.001889 -0.043125 -0.038279 0.364673 0.369322 -0.057387 4 C 0.000007 0.000367 -0.002159 -0.031319 -0.037331 0.368939 5 C 0.000001 0.002029 0.000078 0.001487 -0.007221 -0.049086 6 C -0.049086 0.001487 -0.007221 0.002029 0.000078 0.000001 7 H 0.610568 -0.002379 0.005549 -0.000183 0.003952 0.000006 8 H -0.002379 0.592112 -0.035782 0.006381 -0.004710 -0.000183 9 H 0.005549 -0.035782 0.594829 -0.004710 0.005532 0.003952 10 H -0.000183 0.006381 -0.004710 0.592112 -0.035782 -0.002379 11 H 0.003952 -0.004710 0.005532 -0.035782 0.594829 0.005549 12 H 0.000006 -0.000183 0.003952 -0.002379 0.005549 0.610568 13 H 0.000000 -0.000066 0.000005 -0.000224 0.000047 -0.008980 14 H 0.000000 0.000100 0.000025 0.000174 0.007239 0.006649 15 H -0.008980 -0.000224 0.000047 -0.000066 0.000005 0.000000 16 H 0.006649 0.000174 0.007239 0.000100 0.000025 0.000000 13 14 15 16 1 C 0.000002 -0.000013 -0.024944 -0.035485 2 C -0.000113 0.000233 0.005339 -0.013612 3 C 0.005339 -0.013612 -0.000113 0.000233 4 C -0.024944 -0.035485 0.000002 -0.000013 5 C 0.366701 0.370518 0.000000 0.000000 6 C 0.000000 0.000000 0.366701 0.370518 7 H 0.000000 0.000000 -0.008980 0.006649 8 H -0.000066 0.000100 -0.000224 0.000174 9 H 0.000005 0.000025 0.000047 0.007239 10 H -0.000224 0.000174 -0.000066 0.000100 11 H 0.000047 0.007239 0.000005 0.000025 12 H -0.008980 0.006649 0.000000 0.000000 13 H 0.570543 -0.045748 0.000000 0.000000 14 H -0.045748 0.575944 0.000000 0.000000 15 H 0.000000 0.000000 0.570543 -0.045748 16 H 0.000000 0.000000 -0.045748 0.575944 Mulliken atomic charges: 1 1 C -0.042727 2 C -0.302945 3 C -0.302945 4 C -0.042727 5 C -0.339339 6 C -0.339339 7 H 0.124232 8 H 0.150466 9 H 0.138903 10 H 0.150466 11 H 0.138903 12 H 0.124232 13 H 0.137437 14 H 0.133974 15 H 0.137437 16 H 0.133974 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.081505 2 C -0.013576 3 C -0.013576 4 C 0.081505 5 C -0.067929 6 C -0.067929 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 908.1810 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.4351 YY= -35.6264 ZZ= -40.3330 XY= 0.1189 XZ= -1.2069 YZ= 0.2610 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3036 YY= 2.5051 ZZ= -2.2015 XY= 0.1189 XZ= -1.2069 YZ= 0.2610 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1014.9341 YYYY= -98.7801 ZZZZ= -86.3424 XXXY= 6.3076 XXXZ= -27.8262 YYYX= -0.9229 YYYZ= 0.2332 ZZZX= 0.0938 ZZZY= 1.1465 XXYY= -182.6364 XXZZ= -209.6612 YYZZ= -33.1668 XXYZ= -1.1627 YYXZ= -0.2600 ZZXY= 0.1686 N-N= 2.130921247430D+02 E-N=-9.683843651549D+02 KE= 2.325006522800D+02 Symmetry AG KE= 1.178141806486D+02 Symmetry AU KE= 1.146864716314D+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 -0.018960474 -0.001625830 0.007180481 2 6 0.003550520 0.008557702 -0.012583597 3 6 -0.003550520 -0.008557702 0.012583597 4 6 0.018960474 0.001625830 -0.007180481 5 6 -0.010306881 0.004696939 0.002930036 6 6 0.010306881 -0.004696939 -0.002930036 7 1 0.000433645 0.010234621 -0.000319992 8 1 -0.002843877 0.002116926 0.007760959 9 1 0.000981492 -0.008108374 0.001367953 10 1 0.002843877 -0.002116926 -0.007760959 11 1 -0.000981492 0.008108374 -0.001367953 12 1 -0.000433645 -0.010234621 0.000319992 13 1 -0.008663269 -0.004425249 0.002539108 14 1 -0.000125872 0.010010381 -0.000026285 15 1 0.008663269 0.004425249 -0.002539108 16 1 0.000125872 -0.010010381 0.000026285 ------------------------------------------------------------------- Cartesian Forces: Max 0.018960474 RMS 0.007195177 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022323029 RMS 0.005324755 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.00648 0.00648 0.01716 0.01716 Eigenvalues --- 0.03197 0.03197 0.03197 0.03197 0.04207 Eigenvalues --- 0.04207 0.05450 0.05450 0.09090 0.09090 Eigenvalues --- 0.12674 0.12674 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21957 0.21957 Eigenvalues --- 0.22000 0.22000 0.27393 0.31463 0.31463 Eigenvalues --- 0.35333 0.35333 0.35425 0.35425 0.36367 Eigenvalues --- 0.36367 0.36648 0.36648 0.36806 0.36806 Eigenvalues --- 0.62888 0.628881000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.25880806D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02354708 RMS(Int)= 0.00008684 Iteration 2 RMS(Cart)= 0.00008986 RMS(Int)= 0.00001699 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001699 ClnCor: largest displacement from symmetrization is 2.43D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85138 -0.00052 0.00000 -0.00164 -0.00164 2.84974 R2 2.48726 0.02232 0.00000 0.03526 0.03526 2.52252 R3 2.03512 0.01024 0.00000 0.02784 0.02784 2.06296 R4 2.93484 -0.00001 0.00000 -0.00004 -0.00004 2.93480 R5 2.05138 0.00849 0.00000 0.02375 0.02375 2.07513 R6 2.04990 0.00824 0.00000 0.02298 0.02298 2.07288 R7 2.85138 -0.00052 0.00000 -0.00164 -0.00164 2.84974 R8 2.05138 0.00849 0.00000 0.02375 0.02375 2.07513 R9 2.04990 0.00824 0.00000 0.02298 0.02298 2.07288 R10 2.48726 0.02232 0.00000 0.03526 0.03526 2.52252 R11 2.03512 0.01024 0.00000 0.02784 0.02784 2.06296 R12 2.02839 0.01005 0.00000 0.02700 0.02700 2.05539 R13 2.03080 0.01001 0.00000 0.02700 0.02700 2.05780 R14 2.02839 0.01005 0.00000 0.02700 0.02700 2.05539 R15 2.03080 0.01001 0.00000 0.02700 0.02700 2.05780 A1 2.17823 0.00159 0.00000 0.00707 0.00707 2.18530 A2 2.01587 -0.00048 0.00000 -0.00163 -0.00163 2.01424 A3 2.08895 -0.00111 0.00000 -0.00549 -0.00549 2.08346 A4 1.94322 0.00307 0.00000 0.01646 0.01642 1.95964 A5 1.91946 -0.00056 0.00000 -0.00059 -0.00060 1.91887 A6 1.91939 -0.00120 0.00000 -0.00433 -0.00440 1.91499 A7 1.89086 -0.00107 0.00000 -0.00494 -0.00495 1.88591 A8 1.90959 -0.00027 0.00000 0.00214 0.00211 1.91170 A9 1.88001 -0.00006 0.00000 -0.00958 -0.00960 1.87041 A10 1.94322 0.00307 0.00000 0.01646 0.01642 1.95964 A11 1.89086 -0.00107 0.00000 -0.00494 -0.00495 1.88591 A12 1.90959 -0.00027 0.00000 0.00214 0.00211 1.91170 A13 1.91946 -0.00056 0.00000 -0.00059 -0.00060 1.91887 A14 1.91939 -0.00120 0.00000 -0.00433 -0.00440 1.91499 A15 1.88001 -0.00006 0.00000 -0.00958 -0.00960 1.87041 A16 2.17823 0.00159 0.00000 0.00707 0.00707 2.18530 A17 2.01587 -0.00048 0.00000 -0.00163 -0.00163 2.01424 A18 2.08895 -0.00111 0.00000 -0.00549 -0.00549 2.08346 A19 2.12703 0.00035 0.00000 0.00211 0.00211 2.12915 A20 2.12618 -0.00025 0.00000 -0.00150 -0.00150 2.12469 A21 2.02996 -0.00010 0.00000 -0.00062 -0.00062 2.02935 A22 2.12703 0.00035 0.00000 0.00211 0.00211 2.12915 A23 2.12618 -0.00025 0.00000 -0.00150 -0.00150 2.12469 A24 2.02996 -0.00010 0.00000 -0.00062 -0.00062 2.02935 D1 -2.00148 -0.00029 0.00000 -0.01126 -0.01125 -2.01273 D2 2.18567 -0.00055 0.00000 -0.01533 -0.01533 2.17033 D3 0.11805 0.00060 0.00000 -0.00057 -0.00058 0.11747 D4 1.12202 -0.00036 0.00000 -0.01443 -0.01442 1.10761 D5 -0.97401 -0.00062 0.00000 -0.01850 -0.01850 -0.99251 D6 -3.04162 0.00053 0.00000 -0.00374 -0.00375 -3.04537 D7 3.12596 -0.00009 0.00000 -0.00332 -0.00332 3.12264 D8 -0.01893 -0.00010 0.00000 -0.00343 -0.00343 -0.02236 D9 0.00316 -0.00003 0.00000 -0.00008 -0.00008 0.00308 D10 3.14145 -0.00003 0.00000 -0.00019 -0.00019 3.14126 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 1.02874 -0.00051 0.00000 -0.00627 -0.00625 1.02249 D13 -1.01635 0.00032 0.00000 0.00680 0.00684 -1.00952 D14 -1.02874 0.00051 0.00000 0.00627 0.00625 -1.02249 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 1.09650 0.00083 0.00000 0.01307 0.01309 1.10959 D17 1.01635 -0.00032 0.00000 -0.00680 -0.00684 1.00952 D18 -1.09650 -0.00083 0.00000 -0.01307 -0.01309 -1.10959 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 2.00148 0.00029 0.00000 0.01126 0.01125 2.01273 D21 -1.12202 0.00036 0.00000 0.01443 0.01442 -1.10761 D22 -2.18567 0.00055 0.00000 0.01533 0.01533 -2.17033 D23 0.97401 0.00062 0.00000 0.01850 0.01850 0.99251 D24 -0.11805 -0.00060 0.00000 0.00057 0.00058 -0.11747 D25 3.04162 -0.00053 0.00000 0.00374 0.00375 3.04537 D26 -3.12596 0.00009 0.00000 0.00332 0.00332 -3.12264 D27 0.01893 0.00010 0.00000 0.00343 0.00343 0.02236 D28 -0.00316 0.00003 0.00000 0.00008 0.00008 -0.00308 D29 -3.14145 0.00003 0.00000 0.00019 0.00019 -3.14126 Item Value Threshold Converged? Maximum Force 0.022323 0.000450 NO RMS Force 0.005325 0.000300 NO Maximum Displacement 0.078170 0.001800 NO RMS Displacement 0.023511 0.001200 NO Predicted change in Energy=-2.156260D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.879396 0.452384 0.167925 2 6 0 0.551268 -0.169029 0.520104 3 6 0 -0.551268 0.169029 -0.520104 4 6 0 -1.879396 -0.452384 -0.167925 5 6 0 -2.986656 0.224086 0.145463 6 6 0 2.986656 -0.224086 -0.145463 7 1 0 1.898203 1.543857 0.159138 8 1 0 0.216402 0.193652 1.501012 9 1 0 0.660921 -1.257701 0.597618 10 1 0 -0.216402 -0.193652 -1.501012 11 1 0 -0.660921 1.257701 -0.597618 12 1 0 -1.898203 -1.543857 -0.159138 13 1 0 -3.914350 -0.279149 0.408434 14 1 0 -3.011153 1.312747 0.148702 15 1 0 3.914350 0.279149 -0.408434 16 1 0 3.011153 -1.312747 -0.148702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508015 0.000000 3 C 2.542007 1.553029 0.000000 4 C 3.880712 2.542007 1.508015 0.000000 5 C 4.871457 3.579357 2.525297 1.334858 0.000000 6 C 1.334858 2.525297 3.579357 4.871457 5.997162 7 H 1.091671 2.208734 2.889883 4.285114 5.060022 8 H 2.147001 1.098114 2.162137 2.755919 3.478221 9 H 2.143294 1.096922 2.180427 2.772689 3.962947 10 H 2.755919 2.162137 1.098114 2.147001 3.249568 11 H 2.772689 2.180427 1.096922 2.143294 2.651334 12 H 4.285114 2.889883 2.208734 1.091671 2.098364 13 H 5.844697 4.468371 3.517580 2.122083 1.087665 14 H 4.965689 3.876137 2.793999 2.120569 1.088942 15 H 2.122083 3.517580 4.468371 5.844697 6.923418 16 H 2.120569 2.793999 3.876137 4.965689 6.198556 6 7 8 9 10 6 C 0.000000 7 H 2.098364 0.000000 8 H 3.249568 2.540104 0.000000 9 H 2.651334 3.093842 1.766392 0.000000 10 H 3.478221 3.201030 3.057692 2.511204 0.000000 11 H 3.962947 2.683967 2.511204 3.082709 1.766392 12 H 5.060022 4.903873 3.201030 2.683967 2.540104 13 H 6.923418 6.096824 4.298882 4.682569 4.162705 14 H 6.198556 4.914803 3.673993 4.504758 3.577908 15 H 1.087665 2.446727 4.162705 3.736155 4.298882 16 H 1.088942 3.081170 3.577908 2.466499 3.673993 11 12 13 14 15 11 H 0.000000 12 H 3.093842 0.000000 13 H 3.736155 2.446727 0.000000 14 H 2.466499 3.081170 1.848610 0.000000 15 H 4.682569 6.096824 7.890977 7.024337 0.000000 16 H 4.504758 4.914803 7.024337 6.576460 1.848610 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.879396 0.452384 0.167925 2 6 0 0.551268 -0.169029 0.520104 3 6 0 -0.551268 0.169029 -0.520104 4 6 0 -1.879396 -0.452384 -0.167925 5 6 0 -2.986656 0.224086 0.145463 6 6 0 2.986656 -0.224086 -0.145463 7 1 0 1.898203 1.543857 0.159138 8 1 0 0.216402 0.193652 1.501012 9 1 0 0.660921 -1.257701 0.597618 10 1 0 -0.216402 -0.193652 -1.501012 11 1 0 -0.660921 1.257701 -0.597618 12 1 0 -1.898203 -1.543857 -0.159138 13 1 0 -3.914350 -0.279149 0.408434 14 1 0 -3.011153 1.312747 0.148702 15 1 0 3.914350 0.279149 -0.408434 16 1 0 3.011153 -1.312747 -0.148702 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8629966 1.3408600 1.3227499 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4194054956 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 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 (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) 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=19752336. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611612093 A.U. after 11 cycles Convg = 0.1953D-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 -0.000954921 -0.001787896 0.000353195 2 6 0.001019440 0.001728167 -0.002982713 3 6 -0.001019440 -0.001728167 0.002982713 4 6 0.000954921 0.001787896 -0.000353195 5 6 0.000547485 -0.000958361 -0.000243831 6 6 -0.000547485 0.000958361 0.000243831 7 1 0.000670326 -0.000001501 -0.000372510 8 1 0.000047601 -0.000278601 0.000769140 9 1 -0.000180939 -0.000446212 0.000379850 10 1 -0.000047601 0.000278601 -0.000769140 11 1 0.000180939 0.000446212 -0.000379850 12 1 -0.000670326 0.000001501 0.000372510 13 1 0.000531037 -0.000032503 -0.000320723 14 1 0.000346095 -0.000286212 -0.000044085 15 1 -0.000531037 0.000032503 0.000320723 16 1 -0.000346095 0.000286212 0.000044085 ------------------------------------------------------------------- Cartesian Forces: Max 0.002982713 RMS 0.000927777 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001970322 RMS 0.000582034 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= 9.56D-01 SS= 1.41D+00 RLast= 1.12D-01 DXNew= 5.0454D-01 3.3615D-01 Trust test= 9.56D-01 RLast= 1.12D-01 DXMaxT set to 3.36D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00646 0.00648 0.01713 0.01714 Eigenvalues --- 0.03197 0.03197 0.03197 0.03199 0.04089 Eigenvalues --- 0.04090 0.05360 0.05418 0.09241 0.09252 Eigenvalues --- 0.12787 0.12804 0.15909 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16009 0.21835 0.21956 Eigenvalues --- 0.22001 0.22006 0.27292 0.30860 0.31463 Eigenvalues --- 0.34862 0.35333 0.35393 0.35425 0.36367 Eigenvalues --- 0.36371 0.36648 0.36699 0.36806 0.37735 Eigenvalues --- 0.62888 0.670921000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-9.85750505D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.01782. Iteration 1 RMS(Cart)= 0.00874763 RMS(Int)= 0.00003350 Iteration 2 RMS(Cart)= 0.00004574 RMS(Int)= 0.00000282 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000282 ClnCor: largest displacement from symmetrization is 9.44D-09 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84974 -0.00185 0.00003 -0.00583 -0.00580 2.84393 R2 2.52252 -0.00197 -0.00063 -0.00173 -0.00235 2.52016 R3 2.06296 0.00001 -0.00050 0.00110 0.00060 2.06356 R4 2.93480 -0.00154 0.00000 -0.00551 -0.00551 2.92929 R5 2.07513 0.00058 -0.00042 0.00252 0.00209 2.07723 R6 2.07288 0.00045 -0.00041 0.00212 0.00171 2.07460 R7 2.84974 -0.00185 0.00003 -0.00583 -0.00580 2.84393 R8 2.07513 0.00058 -0.00042 0.00252 0.00209 2.07723 R9 2.07288 0.00045 -0.00041 0.00212 0.00171 2.07460 R10 2.52252 -0.00197 -0.00063 -0.00173 -0.00235 2.52016 R11 2.06296 0.00001 -0.00050 0.00110 0.00060 2.06356 R12 2.05539 -0.00051 -0.00048 -0.00034 -0.00082 2.05456 R13 2.05780 -0.00029 -0.00048 0.00024 -0.00024 2.05756 R14 2.05539 -0.00051 -0.00048 -0.00034 -0.00082 2.05456 R15 2.05780 -0.00029 -0.00048 0.00024 -0.00024 2.05756 A1 2.18530 0.00000 -0.00013 0.00026 0.00013 2.18543 A2 2.01424 0.00077 0.00003 0.00469 0.00471 2.01895 A3 2.08346 -0.00077 0.00010 -0.00489 -0.00479 2.07867 A4 1.95964 0.00036 -0.00029 0.00340 0.00310 1.96274 A5 1.91887 -0.00021 0.00001 -0.00115 -0.00114 1.91773 A6 1.91499 0.00002 0.00008 0.00115 0.00123 1.91622 A7 1.88591 0.00013 0.00009 0.00122 0.00130 1.88721 A8 1.91170 -0.00008 -0.00004 0.00039 0.00035 1.91205 A9 1.87041 -0.00024 0.00017 -0.00543 -0.00526 1.86515 A10 1.95964 0.00036 -0.00029 0.00340 0.00310 1.96274 A11 1.88591 0.00013 0.00009 0.00122 0.00130 1.88721 A12 1.91170 -0.00008 -0.00004 0.00039 0.00035 1.91205 A13 1.91887 -0.00021 0.00001 -0.00115 -0.00114 1.91773 A14 1.91499 0.00002 0.00008 0.00115 0.00123 1.91622 A15 1.87041 -0.00024 0.00017 -0.00543 -0.00526 1.86515 A16 2.18530 0.00000 -0.00013 0.00026 0.00013 2.18543 A17 2.01424 0.00077 0.00003 0.00469 0.00471 2.01895 A18 2.08346 -0.00077 0.00010 -0.00489 -0.00479 2.07867 A19 2.12915 -0.00019 -0.00004 -0.00107 -0.00111 2.12804 A20 2.12469 -0.00025 0.00003 -0.00162 -0.00159 2.12309 A21 2.02935 0.00044 0.00001 0.00268 0.00269 2.03204 A22 2.12915 -0.00019 -0.00004 -0.00107 -0.00111 2.12804 A23 2.12469 -0.00025 0.00003 -0.00162 -0.00159 2.12309 A24 2.02935 0.00044 0.00001 0.00268 0.00269 2.03204 D1 -2.01273 -0.00010 0.00020 -0.01738 -0.01719 -2.02992 D2 2.17033 -0.00035 0.00027 -0.02038 -0.02011 2.15023 D3 0.11747 0.00006 0.00001 -0.01376 -0.01375 0.10372 D4 1.10761 -0.00004 0.00026 -0.01419 -0.01393 1.09367 D5 -0.99251 -0.00030 0.00033 -0.01718 -0.01685 -1.00936 D6 -3.04537 0.00011 0.00007 -0.01057 -0.01050 -3.05587 D7 3.12264 0.00017 0.00006 0.00589 0.00594 3.12859 D8 -0.02236 0.00008 0.00006 0.00304 0.00310 -0.01926 D9 0.00308 0.00010 0.00000 0.00247 0.00248 0.00556 D10 3.14126 0.00001 0.00000 -0.00037 -0.00037 3.14089 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 1.02249 -0.00005 0.00011 -0.00154 -0.00143 1.02106 D13 -1.00952 0.00022 -0.00012 0.00404 0.00392 -1.00559 D14 -1.02249 0.00005 -0.00011 0.00154 0.00143 -1.02106 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 1.10959 0.00026 -0.00023 0.00558 0.00535 1.11494 D17 1.00952 -0.00022 0.00012 -0.00404 -0.00392 1.00559 D18 -1.10959 -0.00026 0.00023 -0.00558 -0.00535 -1.11494 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 2.01273 0.00010 -0.00020 0.01738 0.01719 2.02992 D21 -1.10761 0.00004 -0.00026 0.01419 0.01393 -1.09367 D22 -2.17033 0.00035 -0.00027 0.02038 0.02011 -2.15023 D23 0.99251 0.00030 -0.00033 0.01718 0.01685 1.00936 D24 -0.11747 -0.00006 -0.00001 0.01376 0.01375 -0.10372 D25 3.04537 -0.00011 -0.00007 0.01057 0.01050 3.05587 D26 -3.12264 -0.00017 -0.00006 -0.00589 -0.00594 -3.12859 D27 0.02236 -0.00008 -0.00006 -0.00304 -0.00310 0.01926 D28 -0.00308 -0.00010 0.00000 -0.00247 -0.00248 -0.00556 D29 -3.14126 -0.00001 0.00000 0.00037 0.00037 -3.14089 Item Value Threshold Converged? Maximum Force 0.001970 0.000450 NO RMS Force 0.000582 0.000300 NO Maximum Displacement 0.025116 0.001800 NO RMS Displacement 0.008749 0.001200 NO Predicted change in Energy=-5.080800D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.878210 0.450427 0.161640 2 6 0 0.553894 -0.171386 0.514336 3 6 0 -0.553894 0.171386 -0.514336 4 6 0 -1.878210 -0.450427 -0.161640 5 6 0 -2.987714 0.223981 0.142823 6 6 0 2.987714 -0.223981 -0.142823 7 1 0 1.899124 1.542101 0.145847 8 1 0 0.225533 0.183346 1.501570 9 1 0 0.662754 -1.261348 0.587555 10 1 0 -0.225533 -0.183346 -1.501570 11 1 0 -0.662754 1.261348 -0.587555 12 1 0 -1.899124 -1.542101 -0.145847 13 1 0 -3.914940 -0.281307 0.401669 14 1 0 -3.013612 1.312482 0.139490 15 1 0 3.914940 0.281307 -0.401669 16 1 0 3.013612 -1.312482 -0.139490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504944 0.000000 3 C 2.539672 1.550113 0.000000 4 C 3.876433 2.539672 1.504944 0.000000 5 C 4.871226 3.582921 2.521528 1.333613 0.000000 6 C 1.333613 2.521528 3.582921 4.871226 5.999000 7 H 1.091989 2.209404 2.886520 4.281701 5.061485 8 H 2.144315 1.099222 2.161371 2.755661 3.488954 9 H 2.142174 1.097829 2.178789 2.770449 3.966095 10 H 2.755661 2.161371 1.099222 2.144315 3.240307 11 H 2.770449 2.178789 1.097829 2.142174 2.648588 12 H 4.281701 2.886520 2.209404 1.091989 2.094614 13 H 5.844111 4.471606 3.512923 2.119951 1.087229 14 H 4.967247 3.881941 2.789229 2.118411 1.088814 15 H 2.119951 3.512923 4.471606 5.844111 6.924334 16 H 2.118411 2.789229 3.881941 4.967247 6.201317 6 7 8 9 10 6 C 0.000000 7 H 2.094614 0.000000 8 H 3.240307 2.546587 0.000000 9 H 2.648588 3.095649 1.764576 0.000000 10 H 3.488954 3.194577 3.058885 2.513083 0.000000 11 H 3.966095 2.679537 2.513083 3.082507 1.764576 12 H 5.061485 4.901436 3.194577 2.679537 2.546587 13 H 6.924334 6.098656 4.309200 4.685117 4.152547 14 H 6.201317 4.918103 3.690835 4.510103 3.564262 15 H 1.087229 2.439856 4.152547 3.732970 4.309200 16 H 1.088814 3.077686 3.564262 2.461248 3.690835 11 12 13 14 15 11 H 0.000000 12 H 3.095649 0.000000 13 H 3.732970 2.439856 0.000000 14 H 2.461248 3.077686 1.849674 0.000000 15 H 4.685117 6.098656 7.891066 7.025739 0.000000 16 H 4.510103 4.918103 7.025739 6.579946 1.849674 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.878210 0.450427 0.161640 2 6 0 0.553894 -0.171386 0.514336 3 6 0 -0.553894 0.171386 -0.514336 4 6 0 -1.878210 -0.450427 -0.161640 5 6 0 -2.987714 0.223981 0.142823 6 6 0 2.987714 -0.223981 -0.142823 7 1 0 1.899124 1.542101 0.145847 8 1 0 0.225533 0.183346 1.501570 9 1 0 0.662754 -1.261348 0.587555 10 1 0 -0.225533 -0.183346 -1.501570 11 1 0 -0.662754 1.261348 -0.587555 12 1 0 -1.899124 -1.542101 -0.145847 13 1 0 -3.914940 -0.281307 0.401669 14 1 0 -3.013612 1.312482 0.139490 15 1 0 3.914940 0.281307 -0.401669 16 1 0 3.013612 -1.312482 -0.139490 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0029337 1.3411243 1.3222643 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5715903076 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 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 (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) 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=19752336. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611679221 A.U. after 9 cycles Convg = 0.7317D-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 -0.000285758 -0.000290679 0.000187210 2 6 0.000113767 0.000550363 -0.000959656 3 6 -0.000113767 -0.000550363 0.000959656 4 6 0.000285758 0.000290679 -0.000187210 5 6 -0.000275409 -0.000057187 -0.000121932 6 6 0.000275409 0.000057187 0.000121932 7 1 0.000115766 -0.000136981 -0.000178382 8 1 0.000047064 -0.000184545 0.000192219 9 1 -0.000020156 0.000014670 0.000096620 10 1 -0.000047064 0.000184545 -0.000192219 11 1 0.000020156 -0.000014670 -0.000096620 12 1 -0.000115766 0.000136981 0.000178382 13 1 0.000232520 0.000050285 -0.000102786 14 1 0.000070675 -0.000191603 0.000049201 15 1 -0.000232520 -0.000050285 0.000102786 16 1 -0.000070675 0.000191603 -0.000049201 ------------------------------------------------------------------- Cartesian Forces: Max 0.000959656 RMS 0.000273131 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000409086 RMS 0.000141295 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= -6.71D-05 DEPred=-5.08D-05 R= 1.32D+00 SS= 1.41D+00 RLast= 5.89D-02 DXNew= 5.6534D-01 1.7673D-01 Trust test= 1.32D+00 RLast= 5.89D-02 DXMaxT set to 3.36D-01 Eigenvalues --- 0.00230 0.00476 0.00648 0.01703 0.01707 Eigenvalues --- 0.03146 0.03197 0.03197 0.03220 0.04059 Eigenvalues --- 0.04059 0.04984 0.05406 0.09168 0.09291 Eigenvalues --- 0.12813 0.12877 0.15538 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16032 0.21281 0.21948 Eigenvalues --- 0.22000 0.22036 0.27132 0.31463 0.31876 Eigenvalues --- 0.35059 0.35333 0.35425 0.35482 0.36367 Eigenvalues --- 0.36431 0.36648 0.36713 0.36806 0.37344 Eigenvalues --- 0.62888 0.681061000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.66945225D-06. DIIS coeffs: 1.50084 -0.50084 Iteration 1 RMS(Cart)= 0.01124718 RMS(Int)= 0.00004501 Iteration 2 RMS(Cart)= 0.00006349 RMS(Int)= 0.00000286 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000286 ClnCor: largest displacement from symmetrization is 2.13D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84393 -0.00031 -0.00291 0.00055 -0.00236 2.84158 R2 2.52016 -0.00016 -0.00118 0.00085 -0.00033 2.51983 R3 2.06356 -0.00013 0.00030 -0.00044 -0.00014 2.06342 R4 2.92929 -0.00041 -0.00276 -0.00032 -0.00308 2.92621 R5 2.07723 0.00010 0.00105 -0.00004 0.00101 2.07823 R6 2.07460 -0.00001 0.00086 -0.00039 0.00047 2.07507 R7 2.84393 -0.00031 -0.00291 0.00055 -0.00236 2.84158 R8 2.07723 0.00010 0.00105 -0.00004 0.00101 2.07823 R9 2.07460 -0.00001 0.00086 -0.00039 0.00047 2.07507 R10 2.52016 -0.00016 -0.00118 0.00085 -0.00033 2.51983 R11 2.06356 -0.00013 0.00030 -0.00044 -0.00014 2.06342 R12 2.05456 -0.00025 -0.00041 -0.00041 -0.00082 2.05374 R13 2.05756 -0.00019 -0.00012 -0.00040 -0.00053 2.05703 R14 2.05456 -0.00025 -0.00041 -0.00041 -0.00082 2.05374 R15 2.05756 -0.00019 -0.00012 -0.00040 -0.00053 2.05703 A1 2.18543 0.00015 0.00007 0.00106 0.00113 2.18656 A2 2.01895 0.00009 0.00236 -0.00060 0.00175 2.02071 A3 2.07867 -0.00024 -0.00240 -0.00045 -0.00286 2.07581 A4 1.96274 0.00033 0.00155 0.00214 0.00369 1.96643 A5 1.91773 -0.00010 -0.00057 -0.00011 -0.00069 1.91704 A6 1.91622 -0.00012 0.00061 -0.00104 -0.00043 1.91579 A7 1.88721 -0.00004 0.00065 -0.00017 0.00048 1.88769 A8 1.91205 -0.00003 0.00017 0.00038 0.00055 1.91259 A9 1.86515 -0.00006 -0.00264 -0.00136 -0.00399 1.86116 A10 1.96274 0.00033 0.00155 0.00214 0.00369 1.96643 A11 1.88721 -0.00004 0.00065 -0.00017 0.00048 1.88769 A12 1.91205 -0.00003 0.00017 0.00038 0.00055 1.91259 A13 1.91773 -0.00010 -0.00057 -0.00011 -0.00069 1.91704 A14 1.91622 -0.00012 0.00061 -0.00104 -0.00043 1.91579 A15 1.86515 -0.00006 -0.00264 -0.00136 -0.00399 1.86116 A16 2.18543 0.00015 0.00007 0.00106 0.00113 2.18656 A17 2.01895 0.00009 0.00236 -0.00060 0.00175 2.02071 A18 2.07867 -0.00024 -0.00240 -0.00045 -0.00286 2.07581 A19 2.12804 -0.00006 -0.00055 -0.00019 -0.00075 2.12729 A20 2.12309 -0.00002 -0.00080 0.00036 -0.00044 2.12266 A21 2.03204 0.00008 0.00135 -0.00016 0.00119 2.03322 A22 2.12804 -0.00006 -0.00055 -0.00019 -0.00075 2.12729 A23 2.12309 -0.00002 -0.00080 0.00036 -0.00044 2.12266 A24 2.03204 0.00008 0.00135 -0.00016 0.00119 2.03322 D1 -2.02992 -0.00009 -0.00861 -0.01254 -0.02115 -2.05107 D2 2.15023 -0.00019 -0.01007 -0.01366 -0.02373 2.12650 D3 0.10372 0.00002 -0.00689 -0.01133 -0.01822 0.08550 D4 1.09367 -0.00007 -0.00698 -0.01227 -0.01924 1.07443 D5 -1.00936 -0.00017 -0.00844 -0.01339 -0.02182 -1.03119 D6 -3.05587 0.00004 -0.00526 -0.01106 -0.01631 -3.07218 D7 3.12859 0.00004 0.00298 -0.00007 0.00291 3.13150 D8 -0.01926 0.00007 0.00155 0.00234 0.00388 -0.01538 D9 0.00556 0.00002 0.00124 -0.00035 0.00090 0.00646 D10 3.14089 0.00005 -0.00018 0.00206 0.00188 -3.14042 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 1.02106 -0.00006 -0.00072 -0.00110 -0.00182 1.01924 D13 -1.00559 0.00006 0.00196 0.00040 0.00237 -1.00322 D14 -1.02106 0.00006 0.00072 0.00110 0.00182 -1.01924 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 1.11494 0.00011 0.00268 0.00151 0.00419 1.11913 D17 1.00559 -0.00006 -0.00196 -0.00040 -0.00237 1.00322 D18 -1.11494 -0.00011 -0.00268 -0.00151 -0.00419 -1.11913 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 2.02992 0.00009 0.00861 0.01254 0.02115 2.05107 D21 -1.09367 0.00007 0.00698 0.01227 0.01924 -1.07443 D22 -2.15023 0.00019 0.01007 0.01366 0.02373 -2.12650 D23 1.00936 0.00017 0.00844 0.01339 0.02182 1.03119 D24 -0.10372 -0.00002 0.00689 0.01133 0.01822 -0.08550 D25 3.05587 -0.00004 0.00526 0.01106 0.01631 3.07218 D26 -3.12859 -0.00004 -0.00298 0.00007 -0.00291 -3.13150 D27 0.01926 -0.00007 -0.00155 -0.00234 -0.00388 0.01538 D28 -0.00556 -0.00002 -0.00124 0.00035 -0.00090 -0.00646 D29 -3.14089 -0.00005 0.00018 -0.00206 -0.00188 3.14042 Item Value Threshold Converged? Maximum Force 0.000409 0.000450 YES RMS Force 0.000141 0.000300 YES Maximum Displacement 0.030785 0.001800 NO RMS Displacement 0.011240 0.001200 NO Predicted change in Energy=-1.626774D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.879795 0.447563 0.154884 2 6 0 0.557339 -0.174846 0.508187 3 6 0 -0.557339 0.174846 -0.508187 4 6 0 -1.879795 -0.447563 -0.154884 5 6 0 -2.993462 0.224546 0.138490 6 6 0 2.993462 -0.224546 -0.138490 7 1 0 1.899278 1.539013 0.129557 8 1 0 0.235889 0.170405 1.501631 9 1 0 0.666099 -1.265516 0.574399 10 1 0 -0.235889 -0.170405 -1.501631 11 1 0 -0.666099 1.265516 -0.574399 12 1 0 -1.899278 -1.539013 -0.129557 13 1 0 -3.919371 -0.283033 0.395743 14 1 0 -3.022921 1.312631 0.127789 15 1 0 3.919371 0.283033 -0.395743 16 1 0 3.022921 -1.312631 -0.127789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503698 0.000000 3 C 2.540406 1.548485 0.000000 4 C 3.877077 2.540406 1.503698 0.000000 5 C 4.878385 3.592267 2.520984 1.333437 0.000000 6 C 1.333437 2.520984 3.592267 4.878385 6.010130 7 H 1.091917 2.209406 2.881430 4.278877 5.066242 8 H 2.143122 1.099755 2.160694 2.757181 3.505680 9 H 2.140956 1.098078 2.177943 2.771729 3.975260 10 H 2.757181 2.160694 1.099755 2.143122 3.232676 11 H 2.771729 2.177943 1.098078 2.140956 2.647347 12 H 4.278877 2.881430 2.209406 1.091917 2.092661 13 H 5.849967 4.479429 3.511410 2.118993 1.086795 14 H 4.978524 3.895581 2.788927 2.117764 1.088536 15 H 2.118993 3.511410 4.479429 5.849967 6.933693 16 H 2.117764 2.788927 3.895581 4.978524 6.215359 6 7 8 9 10 6 C 0.000000 7 H 2.092661 0.000000 8 H 3.232676 2.553927 0.000000 9 H 2.647347 3.095804 1.762586 0.000000 10 H 3.505680 3.184623 3.059136 2.514509 0.000000 11 H 3.975260 2.674232 2.514509 3.082307 1.762586 12 H 5.066242 4.895959 3.184623 2.674232 2.553927 13 H 6.933693 6.103064 4.323746 4.692945 4.144967 14 H 6.215359 4.927403 3.716445 4.522740 3.552739 15 H 1.086795 2.436021 4.144967 3.731348 4.323746 16 H 1.088536 3.075820 3.552739 2.459654 3.716445 11 12 13 14 15 11 H 0.000000 12 H 3.095804 0.000000 13 H 3.731348 2.436021 0.000000 14 H 2.459654 3.075820 1.849748 0.000000 15 H 4.692945 6.103064 7.898909 7.037725 0.000000 16 H 4.522740 4.927403 7.037725 6.596175 1.849748 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.879795 0.447563 0.154884 2 6 0 0.557339 -0.174846 0.508187 3 6 0 -0.557339 0.174846 -0.508187 4 6 0 -1.879795 -0.447563 -0.154884 5 6 0 -2.993462 0.224546 0.138490 6 6 0 2.993462 -0.224546 -0.138490 7 1 0 1.899278 1.539013 0.129557 8 1 0 0.235889 0.170405 1.501631 9 1 0 0.666099 -1.265516 0.574399 10 1 0 -0.235889 -0.170405 -1.501631 11 1 0 -0.666099 1.265516 -0.574399 12 1 0 -1.899278 -1.539013 -0.129557 13 1 0 -3.919371 -0.283033 0.395743 14 1 0 -3.022921 1.312631 0.127789 15 1 0 3.919371 0.283033 -0.395743 16 1 0 3.022921 -1.312631 -0.127789 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1655341 1.3376750 1.3180025 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5519298928 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 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 (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) 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=19752336. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611698328 A.U. after 9 cycles Convg = 0.6311D-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 0.000189002 0.000243135 -0.000139879 2 6 -0.000318010 -0.000219649 0.000248144 3 6 0.000318010 0.000219649 -0.000248144 4 6 -0.000189002 -0.000243135 0.000139879 5 6 -0.000030852 0.000149876 -0.000070188 6 6 0.000030852 -0.000149876 0.000070188 7 1 -0.000112686 -0.000030018 -0.000013921 8 1 0.000064859 -0.000003164 -0.000045274 9 1 0.000020911 0.000065280 -0.000081069 10 1 -0.000064859 0.000003164 0.000045274 11 1 -0.000020911 -0.000065280 0.000081069 12 1 0.000112686 0.000030018 0.000013921 13 1 -0.000037437 -0.000000657 -0.000022207 14 1 -0.000047695 -0.000001925 0.000030652 15 1 0.000037437 0.000000657 0.000022207 16 1 0.000047695 0.000001925 -0.000030652 ------------------------------------------------------------------- Cartesian Forces: Max 0.000318010 RMS 0.000127498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000222992 RMS 0.000062510 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.91D-05 DEPred=-1.63D-05 R= 1.17D+00 SS= 1.41D+00 RLast= 7.17D-02 DXNew= 5.6534D-01 2.1498D-01 Trust test= 1.17D+00 RLast= 7.17D-02 DXMaxT set to 3.36D-01 Eigenvalues --- 0.00230 0.00324 0.00648 0.01692 0.01703 Eigenvalues --- 0.03127 0.03197 0.03197 0.03222 0.04028 Eigenvalues --- 0.04031 0.05394 0.05426 0.09184 0.09333 Eigenvalues --- 0.12841 0.12905 0.15938 0.15999 0.16000 Eigenvalues --- 0.16000 0.16003 0.16884 0.21791 0.21943 Eigenvalues --- 0.22000 0.22045 0.27170 0.31463 0.33655 Eigenvalues --- 0.35280 0.35333 0.35425 0.35800 0.36367 Eigenvalues --- 0.36518 0.36648 0.36750 0.36806 0.37484 Eigenvalues --- 0.62888 0.695601000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-6.86795951D-07. DIIS coeffs: 1.36025 -0.47926 0.11900 Iteration 1 RMS(Cart)= 0.00604277 RMS(Int)= 0.00001221 Iteration 2 RMS(Cart)= 0.00001801 RMS(Int)= 0.00000047 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000047 ClnCor: largest displacement from symmetrization is 1.33D-08 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84158 0.00022 -0.00016 0.00035 0.00019 2.84177 R2 2.51983 0.00016 0.00016 -0.00004 0.00013 2.51996 R3 2.06342 -0.00003 -0.00012 0.00008 -0.00004 2.06339 R4 2.92621 0.00000 -0.00045 -0.00034 -0.00079 2.92542 R5 2.07823 -0.00006 0.00011 -0.00003 0.00008 2.07832 R6 2.07507 -0.00007 -0.00003 0.00000 -0.00003 2.07503 R7 2.84158 0.00022 -0.00016 0.00035 0.00019 2.84177 R8 2.07823 -0.00006 0.00011 -0.00003 0.00008 2.07832 R9 2.07507 -0.00007 -0.00003 0.00000 -0.00003 2.07503 R10 2.51983 0.00016 0.00016 -0.00004 0.00013 2.51996 R11 2.06342 -0.00003 -0.00012 0.00008 -0.00004 2.06339 R12 2.05374 0.00003 -0.00020 0.00018 -0.00002 2.05373 R13 2.05703 0.00000 -0.00016 0.00012 -0.00004 2.05699 R14 2.05374 0.00003 -0.00020 0.00018 -0.00002 2.05373 R15 2.05703 0.00000 -0.00016 0.00012 -0.00004 2.05699 A1 2.18656 0.00000 0.00039 -0.00028 0.00011 2.18667 A2 2.02071 -0.00011 0.00007 -0.00035 -0.00028 2.02043 A3 2.07581 0.00011 -0.00046 0.00066 0.00020 2.07601 A4 1.96643 -0.00004 0.00096 -0.00075 0.00021 1.96665 A5 1.91704 -0.00002 -0.00011 -0.00045 -0.00056 1.91647 A6 1.91579 -0.00001 -0.00030 0.00008 -0.00022 1.91556 A7 1.88769 0.00003 0.00002 0.00040 0.00042 1.88811 A8 1.91259 0.00002 0.00016 0.00013 0.00029 1.91288 A9 1.86116 0.00002 -0.00081 0.00067 -0.00014 1.86102 A10 1.96643 -0.00004 0.00096 -0.00075 0.00021 1.96665 A11 1.88769 0.00003 0.00002 0.00040 0.00042 1.88811 A12 1.91259 0.00002 0.00016 0.00013 0.00029 1.91288 A13 1.91704 -0.00002 -0.00011 -0.00045 -0.00056 1.91647 A14 1.91579 -0.00001 -0.00030 0.00008 -0.00022 1.91556 A15 1.86116 0.00002 -0.00081 0.00067 -0.00014 1.86102 A16 2.18656 0.00000 0.00039 -0.00028 0.00011 2.18667 A17 2.02071 -0.00011 0.00007 -0.00035 -0.00028 2.02043 A18 2.07581 0.00011 -0.00046 0.00066 0.00020 2.07601 A19 2.12729 -0.00002 -0.00014 -0.00018 -0.00032 2.12698 A20 2.12266 0.00006 0.00003 0.00032 0.00035 2.12301 A21 2.03322 -0.00005 0.00011 -0.00014 -0.00004 2.03319 A22 2.12729 -0.00002 -0.00014 -0.00018 -0.00032 2.12698 A23 2.12266 0.00006 0.00003 0.00032 0.00035 2.12301 A24 2.03322 -0.00005 0.00011 -0.00014 -0.00004 2.03319 D1 -2.05107 -0.00005 -0.00557 -0.00630 -0.01187 -2.06294 D2 2.12650 -0.00004 -0.00616 -0.00600 -0.01215 2.11434 D3 0.08550 -0.00005 -0.00493 -0.00659 -0.01152 0.07398 D4 1.07443 -0.00002 -0.00527 -0.00438 -0.00966 1.06478 D5 -1.03119 -0.00002 -0.00586 -0.00408 -0.00993 -1.04112 D6 -3.07218 -0.00003 -0.00463 -0.00467 -0.00930 -3.08148 D7 3.13150 0.00003 0.00034 0.00230 0.00264 3.13413 D8 -0.01538 0.00003 0.00103 0.00112 0.00215 -0.01323 D9 0.00646 0.00001 0.00003 0.00033 0.00036 0.00682 D10 -3.14042 0.00000 0.00072 -0.00085 -0.00013 -3.14055 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 1.01924 0.00003 -0.00049 0.00077 0.00028 1.01953 D13 -1.00322 -0.00002 0.00039 -0.00032 0.00007 -1.00316 D14 -1.01924 -0.00003 0.00049 -0.00077 -0.00028 -1.01953 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 1.11913 -0.00005 0.00087 -0.00109 -0.00022 1.11891 D17 1.00322 0.00002 -0.00039 0.00032 -0.00007 1.00316 D18 -1.11913 0.00005 -0.00087 0.00109 0.00022 -1.11891 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 2.05107 0.00005 0.00557 0.00630 0.01187 2.06294 D21 -1.07443 0.00002 0.00527 0.00438 0.00966 -1.06478 D22 -2.12650 0.00004 0.00616 0.00600 0.01215 -2.11434 D23 1.03119 0.00002 0.00586 0.00408 0.00993 1.04112 D24 -0.08550 0.00005 0.00493 0.00659 0.01152 -0.07398 D25 3.07218 0.00003 0.00463 0.00467 0.00930 3.08148 D26 -3.13150 -0.00003 -0.00034 -0.00230 -0.00264 -3.13413 D27 0.01538 -0.00003 -0.00103 -0.00112 -0.00215 0.01323 D28 -0.00646 -0.00001 -0.00003 -0.00033 -0.00036 -0.00682 D29 3.14042 0.00000 -0.00072 0.00085 0.00013 3.14055 Item Value Threshold Converged? Maximum Force 0.000223 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.015945 0.001800 NO RMS Displacement 0.006041 0.001200 NO Predicted change in Energy=-2.417466D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.880525 0.446172 0.150806 2 6 0 0.558776 -0.177209 0.505465 3 6 0 -0.558776 0.177209 -0.505465 4 6 0 -1.880525 -0.446172 -0.150806 5 6 0 -2.996407 0.225012 0.136509 6 6 0 2.996407 -0.225012 -0.136509 7 1 0 1.897778 1.537530 0.121119 8 1 0 0.241199 0.163942 1.501616 9 1 0 0.667531 -1.268147 0.566830 10 1 0 -0.241199 -0.163942 -1.501616 11 1 0 -0.667531 1.268147 -0.566830 12 1 0 -1.897778 -1.537530 -0.121119 13 1 0 -3.922022 -0.283605 0.392725 14 1 0 -3.028324 1.312949 0.121241 15 1 0 3.922022 0.283605 -0.392725 16 1 0 3.028324 -1.312949 -0.121241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503798 0.000000 3 C 2.540319 1.548068 0.000000 4 C 3.877209 2.540319 1.503798 0.000000 5 C 4.881965 3.596837 2.521202 1.333503 0.000000 6 C 1.333503 2.521202 3.596837 4.881965 6.015886 7 H 1.091898 2.209293 2.877106 4.276049 5.067148 8 H 2.142833 1.099798 2.160674 2.757617 3.514163 9 H 2.140869 1.098061 2.177774 2.771865 3.979842 10 H 2.757617 2.160674 1.099798 2.142833 3.228918 11 H 2.771865 2.177774 1.098061 2.140869 2.646976 12 H 4.276049 2.877106 2.209293 1.091898 2.092824 13 H 5.853260 4.483479 3.511484 2.118859 1.086785 14 H 4.984874 3.903266 2.789504 2.118008 1.088512 15 H 2.118859 3.511484 4.483479 5.853260 6.938890 16 H 2.118008 2.789504 3.903266 4.984874 6.223274 6 7 8 9 10 6 C 0.000000 7 H 2.092824 0.000000 8 H 3.228918 2.556711 0.000000 9 H 2.646976 3.095801 1.762515 0.000000 10 H 3.514163 3.178600 3.059350 2.514663 0.000000 11 H 3.979842 2.669579 2.514663 3.082265 1.762515 12 H 5.067148 4.890901 3.178600 2.669579 2.556711 13 H 6.938890 6.104128 4.331553 4.697194 4.141414 14 H 6.223274 4.931218 3.730339 4.529895 3.547243 15 H 1.086785 2.435965 4.141414 3.731004 4.331553 16 H 1.088512 3.076053 3.547243 2.459429 3.730339 11 12 13 14 15 11 H 0.000000 12 H 3.095801 0.000000 13 H 3.731004 2.435965 0.000000 14 H 2.459429 3.076053 1.849698 0.000000 15 H 4.697194 6.104128 7.903651 7.044929 0.000000 16 H 4.529895 4.931218 7.044929 6.605839 1.849698 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.880525 0.446172 0.150806 2 6 0 0.558776 -0.177209 0.505465 3 6 0 -0.558776 0.177209 -0.505465 4 6 0 -1.880525 -0.446172 -0.150806 5 6 0 -2.996407 0.225012 0.136509 6 6 0 2.996407 -0.225012 -0.136509 7 1 0 1.897778 1.537530 0.121119 8 1 0 0.241199 0.163942 1.501616 9 1 0 0.667531 -1.268147 0.566830 10 1 0 -0.241199 -0.163942 -1.501616 11 1 0 -0.667531 1.268147 -0.566830 12 1 0 -1.897778 -1.537530 -0.121119 13 1 0 -3.922022 -0.283605 0.392725 14 1 0 -3.028324 1.312949 0.121241 15 1 0 3.922022 0.283605 -0.392725 16 1 0 3.028324 -1.312949 -0.121241 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2388712 1.3359607 1.3158098 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5195276903 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 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 (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) 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=19752336. SCF Done: E(RB3LYP) = -234.611701942 A.U. after 8 cycles Convg = 0.5048D-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 0.000225761 0.000128591 -0.000048417 2 6 -0.000179181 -0.000186580 0.000223249 3 6 0.000179181 0.000186580 -0.000223249 4 6 -0.000225761 -0.000128591 0.000048417 5 6 0.000030141 0.000046179 -0.000066048 6 6 -0.000030141 -0.000046179 0.000066048 7 1 -0.000081436 -0.000015062 -0.000004245 8 1 0.000031696 0.000014019 -0.000053176 9 1 0.000014514 0.000050434 -0.000059654 10 1 -0.000031696 -0.000014019 0.000053176 11 1 -0.000014514 -0.000050434 0.000059654 12 1 0.000081436 0.000015062 0.000004245 13 1 -0.000043028 0.000005901 0.000021362 14 1 -0.000024650 0.000005139 0.000021226 15 1 0.000043028 -0.000005901 -0.000021362 16 1 0.000024650 -0.000005139 -0.000021226 ------------------------------------------------------------------- Cartesian Forces: Max 0.000225761 RMS 0.000094572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000194885 RMS 0.000046200 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= -3.61D-06 DEPred=-2.42D-06 R= 1.49D+00 SS= 1.41D+00 RLast= 3.78D-02 DXNew= 5.6534D-01 1.1329D-01 Trust test= 1.49D+00 RLast= 3.78D-02 DXMaxT set to 3.36D-01 Eigenvalues --- 0.00228 0.00230 0.00648 0.01704 0.01749 Eigenvalues --- 0.03142 0.03197 0.03197 0.03297 0.04027 Eigenvalues --- 0.04028 0.05338 0.05392 0.09193 0.09337 Eigenvalues --- 0.12843 0.12902 0.15975 0.15999 0.16000 Eigenvalues --- 0.16000 0.16024 0.16174 0.21767 0.21943 Eigenvalues --- 0.22000 0.22073 0.27509 0.31463 0.32545 Eigenvalues --- 0.35108 0.35333 0.35425 0.35450 0.36367 Eigenvalues --- 0.36415 0.36648 0.36706 0.36806 0.37829 Eigenvalues --- 0.62888 0.685251000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-3.26874761D-07. DIIS coeffs: 1.51242 -0.46317 -0.15858 0.10933 Iteration 1 RMS(Cart)= 0.00310212 RMS(Int)= 0.00000346 Iteration 2 RMS(Cart)= 0.00000450 RMS(Int)= 0.00000079 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000079 ClnCor: largest displacement from symmetrization is 7.67D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84177 0.00019 0.00062 0.00013 0.00074 2.84251 R2 2.51996 0.00006 0.00031 -0.00028 0.00003 2.51998 R3 2.06339 -0.00002 -0.00009 0.00003 -0.00006 2.06333 R4 2.92542 0.00009 0.00005 0.00010 0.00014 2.92557 R5 2.07832 -0.00005 -0.00014 -0.00001 -0.00015 2.07817 R6 2.07503 -0.00005 -0.00018 0.00000 -0.00018 2.07486 R7 2.84177 0.00019 0.00062 0.00013 0.00074 2.84251 R8 2.07832 -0.00005 -0.00014 -0.00001 -0.00015 2.07817 R9 2.07503 -0.00005 -0.00018 0.00000 -0.00018 2.07486 R10 2.51996 0.00006 0.00031 -0.00028 0.00003 2.51998 R11 2.06339 -0.00002 -0.00009 0.00003 -0.00006 2.06333 R12 2.05373 0.00004 0.00004 0.00008 0.00012 2.05384 R13 2.05699 0.00001 -0.00002 0.00001 -0.00001 2.05698 R14 2.05373 0.00004 0.00004 0.00008 0.00012 2.05384 R15 2.05699 0.00001 -0.00002 0.00001 -0.00001 2.05698 A1 2.18667 0.00000 0.00010 -0.00010 0.00000 2.18666 A2 2.02043 -0.00008 -0.00057 -0.00004 -0.00061 2.01982 A3 2.07601 0.00008 0.00048 0.00013 0.00061 2.07662 A4 1.96665 -0.00001 -0.00005 -0.00010 -0.00015 1.96650 A5 1.91647 -0.00001 -0.00020 -0.00023 -0.00043 1.91605 A6 1.91556 -0.00001 -0.00027 0.00006 -0.00021 1.91536 A7 1.88811 0.00000 0.00010 0.00007 0.00016 1.88827 A8 1.91288 0.00000 0.00014 -0.00003 0.00010 1.91298 A9 1.86102 0.00003 0.00031 0.00025 0.00055 1.86157 A10 1.96665 -0.00001 -0.00005 -0.00010 -0.00015 1.96650 A11 1.88811 0.00000 0.00010 0.00007 0.00016 1.88827 A12 1.91288 0.00000 0.00014 -0.00003 0.00010 1.91298 A13 1.91647 -0.00001 -0.00020 -0.00023 -0.00043 1.91605 A14 1.91556 -0.00001 -0.00027 0.00006 -0.00021 1.91536 A15 1.86102 0.00003 0.00031 0.00025 0.00055 1.86157 A16 2.18667 0.00000 0.00010 -0.00010 0.00000 2.18666 A17 2.02043 -0.00008 -0.00057 -0.00004 -0.00061 2.01982 A18 2.07601 0.00008 0.00048 0.00013 0.00061 2.07662 A19 2.12698 0.00002 -0.00008 0.00014 0.00006 2.12704 A20 2.12301 0.00002 0.00033 -0.00012 0.00021 2.12322 A21 2.03319 -0.00004 -0.00025 -0.00001 -0.00027 2.03292 A22 2.12698 0.00002 -0.00008 0.00014 0.00006 2.12704 A23 2.12301 0.00002 0.00033 -0.00012 0.00021 2.12322 A24 2.03319 -0.00004 -0.00025 -0.00001 -0.00027 2.03292 D1 -2.06294 -0.00001 -0.00525 -0.00051 -0.00576 -2.06870 D2 2.11434 0.00000 -0.00520 -0.00037 -0.00557 2.10877 D3 0.07398 -0.00002 -0.00530 -0.00058 -0.00587 0.06811 D4 1.06478 -0.00002 -0.00437 -0.00142 -0.00579 1.05899 D5 -1.04112 -0.00001 -0.00432 -0.00128 -0.00560 -1.04672 D6 -3.08148 -0.00003 -0.00442 -0.00148 -0.00590 -3.08739 D7 3.13413 -0.00002 0.00084 -0.00100 -0.00015 3.13398 D8 -0.01323 0.00001 0.00095 -0.00018 0.00077 -0.01246 D9 0.00682 -0.00001 -0.00004 -0.00006 -0.00011 0.00671 D10 -3.14055 0.00002 0.00006 0.00075 0.00081 -3.13974 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 1.01953 0.00002 0.00021 0.00030 0.00052 1.02004 D13 -1.00316 -0.00002 -0.00028 -0.00001 -0.00029 -1.00345 D14 -1.01953 -0.00002 -0.00021 -0.00030 -0.00052 -1.02004 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 1.11891 -0.00003 -0.00049 -0.00032 -0.00081 1.11810 D17 1.00316 0.00002 0.00028 0.00001 0.00029 1.00345 D18 -1.11891 0.00003 0.00049 0.00032 0.00081 -1.11810 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 2.06294 0.00001 0.00525 0.00051 0.00576 2.06870 D21 -1.06478 0.00002 0.00437 0.00142 0.00579 -1.05899 D22 -2.11434 0.00000 0.00520 0.00037 0.00557 -2.10877 D23 1.04112 0.00001 0.00432 0.00128 0.00560 1.04672 D24 -0.07398 0.00002 0.00530 0.00058 0.00587 -0.06811 D25 3.08148 0.00003 0.00442 0.00148 0.00590 3.08739 D26 -3.13413 0.00002 -0.00084 0.00100 0.00015 -3.13398 D27 0.01323 -0.00001 -0.00095 0.00018 -0.00077 0.01246 D28 -0.00682 0.00001 0.00004 0.00006 0.00011 -0.00671 D29 3.14055 -0.00002 -0.00006 -0.00075 -0.00081 3.13974 Item Value Threshold Converged? Maximum Force 0.000195 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.008182 0.001800 NO RMS Displacement 0.003102 0.001200 NO Predicted change in Energy=-7.546570D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.881135 0.445474 0.149240 2 6 0 0.559392 -0.178613 0.504345 3 6 0 -0.559392 0.178613 -0.504345 4 6 0 -1.881135 -0.445474 -0.149240 5 6 0 -2.998068 0.225223 0.135174 6 6 0 2.998068 -0.225223 -0.135174 7 1 0 1.896535 1.536749 0.116789 8 1 0 0.243602 0.160614 1.501635 9 1 0 0.668164 -1.269615 0.562780 10 1 0 -0.243602 -0.160614 -1.501635 11 1 0 -0.668164 1.269615 -0.562780 12 1 0 -1.896535 -1.536749 -0.116789 13 1 0 -3.923411 -0.283720 0.391985 14 1 0 -3.031231 1.313085 0.117715 15 1 0 3.923411 0.283720 -0.391985 16 1 0 3.031231 -1.313085 -0.117715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504191 0.000000 3 C 2.540583 1.548143 0.000000 4 C 3.877829 2.540583 1.504191 0.000000 5 C 4.884192 3.599291 2.521566 1.333517 0.000000 6 C 1.333517 2.521566 3.599291 4.884192 6.019107 7 H 1.091866 2.209213 2.874356 4.274433 5.067305 8 H 2.142810 1.099721 2.160806 2.758122 3.518496 9 H 2.140992 1.097967 2.177847 2.772202 3.982292 10 H 2.758122 2.160806 1.099721 2.142810 3.227243 11 H 2.772202 2.177847 1.097967 2.140992 2.646951 12 H 4.274433 2.874356 2.209213 1.091866 2.093181 13 H 5.855203 4.485443 3.511948 2.118957 1.086846 14 H 4.988495 3.907329 2.789976 2.118140 1.088507 15 H 2.118957 3.511948 4.485443 5.855203 6.941771 16 H 2.118140 2.789976 3.907329 4.988495 6.227583 6 7 8 9 10 6 C 0.000000 7 H 2.093181 0.000000 8 H 3.227243 2.558073 0.000000 9 H 2.646951 3.095721 1.762741 0.000000 10 H 3.518496 3.174985 3.059443 2.514560 0.000000 11 H 3.982292 2.666619 2.514560 3.082263 1.762741 12 H 5.067305 4.887570 3.174985 2.666619 2.558073 13 H 6.941771 6.104229 4.335061 4.699331 4.140283 14 H 6.227583 4.932839 3.737373 4.533645 3.544708 15 H 1.086846 2.436628 4.140283 3.731094 4.335061 16 H 1.088507 3.076375 3.544708 2.459481 3.737373 11 12 13 14 15 11 H 0.000000 12 H 3.095721 0.000000 13 H 3.731094 2.436628 0.000000 14 H 2.459481 3.076375 1.849593 0.000000 15 H 4.699331 6.104229 7.906276 7.048860 0.000000 16 H 4.533645 4.932839 7.048860 6.611023 1.849593 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.881135 0.445474 0.149240 2 6 0 0.559392 -0.178613 0.504345 3 6 0 -0.559392 0.178613 -0.504345 4 6 0 -1.881135 -0.445474 -0.149240 5 6 0 -2.998068 0.225223 0.135174 6 6 0 2.998068 -0.225223 -0.135174 7 1 0 1.896535 1.536749 0.116789 8 1 0 0.243602 0.160614 1.501635 9 1 0 0.668164 -1.269615 0.562780 10 1 0 -0.243602 -0.160614 -1.501635 11 1 0 -0.668164 1.269615 -0.562780 12 1 0 -1.896535 -1.536749 -0.116789 13 1 0 -3.923411 -0.283720 0.391985 14 1 0 -3.031231 1.313085 0.117715 15 1 0 3.923411 0.283720 -0.391985 16 1 0 3.031231 -1.313085 -0.117715 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2706181 1.3349195 1.3145438 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4885981775 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 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 (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) 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=19752336. SCF Done: E(RB3LYP) = -234.611702801 A.U. after 7 cycles Convg = 0.7790D-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 0.000019468 -0.000006442 -0.000027122 2 6 -0.000013593 -0.000015367 0.000036055 3 6 0.000013593 0.000015367 -0.000036055 4 6 -0.000019468 0.000006442 0.000027122 5 6 0.000014006 -0.000014351 0.000005945 6 6 -0.000014006 0.000014351 -0.000005945 7 1 -0.000008072 0.000002389 0.000016213 8 1 -0.000008679 -0.000003598 -0.000002300 9 1 0.000001237 0.000003949 -0.000008763 10 1 0.000008679 0.000003598 0.000002300 11 1 -0.000001237 -0.000003949 0.000008763 12 1 0.000008072 -0.000002389 -0.000016213 13 1 -0.000009368 0.000006583 -0.000009516 14 1 -0.000002736 0.000005244 -0.000005292 15 1 0.000009368 -0.000006583 0.000009516 16 1 0.000002736 -0.000005244 0.000005292 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036055 RMS 0.000013103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000015325 RMS 0.000006404 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= -8.59D-07 DEPred=-7.55D-07 R= 1.14D+00 Trust test= 1.14D+00 RLast= 2.01D-02 DXMaxT set to 3.36D-01 Eigenvalues --- 0.00230 0.00231 0.00648 0.01704 0.01763 Eigenvalues --- 0.03141 0.03197 0.03197 0.03337 0.04029 Eigenvalues --- 0.04033 0.04854 0.05392 0.09212 0.09336 Eigenvalues --- 0.12841 0.12927 0.14632 0.15999 0.16000 Eigenvalues --- 0.16000 0.16006 0.16096 0.21608 0.21944 Eigenvalues --- 0.22000 0.22054 0.27221 0.30206 0.31463 Eigenvalues --- 0.35054 0.35333 0.35416 0.35425 0.36367 Eigenvalues --- 0.36424 0.36648 0.36709 0.36806 0.37879 Eigenvalues --- 0.62888 0.680691000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda= 0.00000000D+00. DIIS coeffs: 0.90217 0.20234 -0.13811 0.02947 0.00412 Iteration 1 RMS(Cart)= 0.00007848 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000012 ClnCor: largest displacement from symmetrization is 1.01D-08 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84251 0.00001 0.00005 0.00002 0.00007 2.84258 R2 2.51998 0.00000 0.00003 -0.00004 -0.00001 2.51997 R3 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 R4 2.92557 0.00000 0.00003 0.00000 0.00003 2.92560 R5 2.07817 0.00000 -0.00002 0.00001 -0.00001 2.07816 R6 2.07486 -0.00001 -0.00001 -0.00002 -0.00002 2.07483 R7 2.84251 0.00001 0.00005 0.00002 0.00007 2.84258 R8 2.07817 0.00000 -0.00002 0.00001 -0.00001 2.07816 R9 2.07486 -0.00001 -0.00001 -0.00002 -0.00002 2.07483 R10 2.51998 0.00000 0.00003 -0.00004 -0.00001 2.51997 R11 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 R12 2.05384 0.00000 0.00002 0.00000 0.00001 2.05385 R13 2.05698 0.00000 0.00001 0.00000 0.00001 2.05699 R14 2.05384 0.00000 0.00002 0.00000 0.00001 2.05385 R15 2.05698 0.00000 0.00001 0.00000 0.00001 2.05699 A1 2.18666 0.00000 -0.00003 0.00002 -0.00001 2.18666 A2 2.01982 -0.00001 -0.00005 -0.00003 -0.00008 2.01974 A3 2.07662 0.00001 0.00008 0.00001 0.00009 2.07671 A4 1.96650 -0.00002 -0.00010 0.00000 -0.00010 1.96640 A5 1.91605 0.00001 0.00001 0.00007 0.00008 1.91613 A6 1.91536 0.00000 0.00001 -0.00004 -0.00003 1.91533 A7 1.88827 0.00000 0.00001 -0.00002 -0.00002 1.88825 A8 1.91298 0.00000 0.00000 -0.00002 -0.00002 1.91297 A9 1.86157 0.00000 0.00009 0.00000 0.00009 1.86166 A10 1.96650 -0.00002 -0.00010 0.00000 -0.00010 1.96640 A11 1.88827 0.00000 0.00001 -0.00002 -0.00002 1.88825 A12 1.91298 0.00000 0.00000 -0.00002 -0.00002 1.91297 A13 1.91605 0.00001 0.00001 0.00007 0.00008 1.91613 A14 1.91536 0.00000 0.00001 -0.00004 -0.00003 1.91533 A15 1.86157 0.00000 0.00009 0.00000 0.00009 1.86166 A16 2.18666 0.00000 -0.00003 0.00002 -0.00001 2.18666 A17 2.01982 -0.00001 -0.00005 -0.00003 -0.00008 2.01974 A18 2.07662 0.00001 0.00008 0.00001 0.00009 2.07671 A19 2.12704 0.00001 -0.00001 0.00009 0.00008 2.12712 A20 2.12322 0.00000 0.00004 -0.00006 -0.00003 2.12319 A21 2.03292 -0.00001 -0.00003 -0.00003 -0.00005 2.03286 A22 2.12704 0.00001 -0.00001 0.00009 0.00008 2.12712 A23 2.12322 0.00000 0.00004 -0.00006 -0.00003 2.12319 A24 2.03292 -0.00001 -0.00003 -0.00003 -0.00005 2.03286 D1 -2.06870 0.00000 0.00010 -0.00004 0.00006 -2.06864 D2 2.10877 0.00000 0.00015 -0.00007 0.00009 2.10886 D3 0.06811 -0.00001 0.00004 -0.00009 -0.00005 0.06806 D4 1.05899 0.00000 0.00026 0.00000 0.00026 1.05925 D5 -1.04672 0.00001 0.00031 -0.00002 0.00029 -1.04643 D6 -3.08739 0.00000 0.00020 -0.00004 0.00016 -3.08723 D7 3.13398 0.00001 0.00017 0.00004 0.00021 3.13419 D8 -0.01246 0.00000 0.00001 -0.00005 -0.00004 -0.01251 D9 0.00671 0.00000 0.00001 -0.00001 0.00000 0.00671 D10 -3.13974 -0.00001 -0.00015 -0.00010 -0.00025 -3.13999 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 1.02004 0.00000 0.00005 -0.00008 -0.00003 1.02001 D13 -1.00345 -0.00001 -0.00006 -0.00006 -0.00012 -1.00356 D14 -1.02004 0.00000 -0.00005 0.00008 0.00003 -1.02001 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 1.11810 0.00000 -0.00011 0.00002 -0.00008 1.11802 D17 1.00345 0.00001 0.00006 0.00006 0.00012 1.00356 D18 -1.11810 0.00000 0.00011 -0.00002 0.00008 -1.11802 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 2.06870 0.00000 -0.00010 0.00004 -0.00006 2.06864 D21 -1.05899 0.00000 -0.00026 0.00000 -0.00026 -1.05925 D22 -2.10877 0.00000 -0.00015 0.00007 -0.00009 -2.10886 D23 1.04672 -0.00001 -0.00031 0.00002 -0.00029 1.04643 D24 -0.06811 0.00001 -0.00004 0.00009 0.00005 -0.06806 D25 3.08739 0.00000 -0.00020 0.00004 -0.00016 3.08723 D26 -3.13398 -0.00001 -0.00017 -0.00004 -0.00021 -3.13419 D27 0.01246 0.00000 -0.00001 0.00005 0.00004 0.01251 D28 -0.00671 0.00000 -0.00001 0.00001 0.00000 -0.00671 D29 3.13974 0.00001 0.00015 0.00010 0.00025 3.13999 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000215 0.001800 YES RMS Displacement 0.000078 0.001200 YES Predicted change in Energy=-1.581274D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5042 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3335 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0919 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5481 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0997 -DE/DX = 0.0 ! ! R6 R(2,9) 1.098 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5042 -DE/DX = 0.0 ! ! R8 R(3,10) 1.0997 -DE/DX = 0.0 ! ! R9 R(3,11) 1.098 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3335 -DE/DX = 0.0 ! ! R11 R(4,12) 1.0919 -DE/DX = 0.0 ! ! R12 R(5,13) 1.0868 -DE/DX = 0.0 ! ! R13 R(5,14) 1.0885 -DE/DX = 0.0 ! ! R14 R(6,15) 1.0868 -DE/DX = 0.0 ! ! R15 R(6,16) 1.0885 -DE/DX = 0.0 ! ! A1 A(2,1,6) 125.2866 -DE/DX = 0.0 ! ! A2 A(2,1,7) 115.7271 -DE/DX = 0.0 ! ! A3 A(6,1,7) 118.9817 -DE/DX = 0.0 ! ! A4 A(1,2,3) 112.6721 -DE/DX = 0.0 ! ! A5 A(1,2,8) 109.7813 -DE/DX = 0.0 ! ! A6 A(1,2,9) 109.7418 -DE/DX = 0.0 ! ! A7 A(3,2,8) 108.1899 -DE/DX = 0.0 ! ! A8 A(3,2,9) 109.6059 -DE/DX = 0.0 ! ! A9 A(8,2,9) 106.6601 -DE/DX = 0.0 ! ! A10 A(2,3,4) 112.6721 -DE/DX = 0.0 ! ! A11 A(2,3,10) 108.1899 -DE/DX = 0.0 ! ! A12 A(2,3,11) 109.6059 -DE/DX = 0.0 ! ! A13 A(4,3,10) 109.7813 -DE/DX = 0.0 ! ! A14 A(4,3,11) 109.7418 -DE/DX = 0.0 ! ! A15 A(10,3,11) 106.6601 -DE/DX = 0.0 ! ! A16 A(3,4,5) 125.2866 -DE/DX = 0.0 ! ! A17 A(3,4,12) 115.7271 -DE/DX = 0.0 ! ! A18 A(5,4,12) 118.9817 -DE/DX = 0.0 ! ! A19 A(4,5,13) 121.8702 -DE/DX = 0.0 ! ! A20 A(4,5,14) 121.6516 -DE/DX = 0.0 ! ! A21 A(13,5,14) 116.4777 -DE/DX = 0.0 ! ! A22 A(1,6,15) 121.8702 -DE/DX = 0.0 ! ! A23 A(1,6,16) 121.6516 -DE/DX = 0.0 ! ! A24 A(15,6,16) 116.4777 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -118.528 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 120.8238 -DE/DX = 0.0 ! ! D3 D(6,1,2,9) 3.9023 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 60.6755 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -59.9727 -DE/DX = 0.0 ! ! D6 D(7,1,2,9) -176.8942 -DE/DX = 0.0 ! ! D7 D(2,1,6,15) 179.564 -DE/DX = 0.0 ! ! D8 D(2,1,6,16) -0.714 -DE/DX = 0.0 ! ! D9 D(7,1,6,15) 0.3842 -DE/DX = 0.0 ! ! D10 D(7,1,6,16) -179.8937 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(1,2,3,10) 58.4441 -DE/DX = 0.0 ! ! D13 D(1,2,3,11) -57.4934 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -58.4441 -DE/DX = 0.0 ! ! D15 D(8,2,3,10) 180.0 -DE/DX = 0.0 ! ! D16 D(8,2,3,11) 64.0625 -DE/DX = 0.0 ! ! D17 D(9,2,3,4) 57.4934 -DE/DX = 0.0 ! ! D18 D(9,2,3,10) -64.0625 -DE/DX = 0.0 ! ! D19 D(9,2,3,11) 180.0 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) 118.528 -DE/DX = 0.0 ! ! D21 D(2,3,4,12) -60.6755 -DE/DX = 0.0 ! ! D22 D(10,3,4,5) -120.8238 -DE/DX = 0.0 ! ! D23 D(10,3,4,12) 59.9727 -DE/DX = 0.0 ! ! D24 D(11,3,4,5) -3.9023 -DE/DX = 0.0 ! ! D25 D(11,3,4,12) 176.8942 -DE/DX = 0.0 ! ! D26 D(3,4,5,13) -179.564 -DE/DX = 0.0 ! ! D27 D(3,4,5,14) 0.714 -DE/DX = 0.0 ! ! D28 D(12,4,5,13) -0.3842 -DE/DX = 0.0 ! ! D29 D(12,4,5,14) 179.8937 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.881135 0.445474 0.149240 2 6 0 0.559392 -0.178613 0.504345 3 6 0 -0.559392 0.178613 -0.504345 4 6 0 -1.881135 -0.445474 -0.149240 5 6 0 -2.998068 0.225223 0.135174 6 6 0 2.998068 -0.225223 -0.135174 7 1 0 1.896535 1.536749 0.116789 8 1 0 0.243602 0.160614 1.501635 9 1 0 0.668164 -1.269615 0.562780 10 1 0 -0.243602 -0.160614 -1.501635 11 1 0 -0.668164 1.269615 -0.562780 12 1 0 -1.896535 -1.536749 -0.116789 13 1 0 -3.923411 -0.283720 0.391985 14 1 0 -3.031231 1.313085 0.117715 15 1 0 3.923411 0.283720 -0.391985 16 1 0 3.031231 -1.313085 -0.117715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504191 0.000000 3 C 2.540583 1.548143 0.000000 4 C 3.877829 2.540583 1.504191 0.000000 5 C 4.884192 3.599291 2.521566 1.333517 0.000000 6 C 1.333517 2.521566 3.599291 4.884192 6.019107 7 H 1.091866 2.209213 2.874356 4.274433 5.067305 8 H 2.142810 1.099721 2.160806 2.758122 3.518496 9 H 2.140992 1.097967 2.177847 2.772202 3.982292 10 H 2.758122 2.160806 1.099721 2.142810 3.227243 11 H 2.772202 2.177847 1.097967 2.140992 2.646951 12 H 4.274433 2.874356 2.209213 1.091866 2.093181 13 H 5.855203 4.485443 3.511948 2.118957 1.086846 14 H 4.988495 3.907329 2.789976 2.118140 1.088507 15 H 2.118957 3.511948 4.485443 5.855203 6.941771 16 H 2.118140 2.789976 3.907329 4.988495 6.227583 6 7 8 9 10 6 C 0.000000 7 H 2.093181 0.000000 8 H 3.227243 2.558073 0.000000 9 H 2.646951 3.095721 1.762741 0.000000 10 H 3.518496 3.174985 3.059443 2.514560 0.000000 11 H 3.982292 2.666619 2.514560 3.082263 1.762741 12 H 5.067305 4.887570 3.174985 2.666619 2.558073 13 H 6.941771 6.104229 4.335061 4.699331 4.140283 14 H 6.227583 4.932839 3.737373 4.533645 3.544708 15 H 1.086846 2.436628 4.140283 3.731094 4.335061 16 H 1.088507 3.076375 3.544708 2.459481 3.737373 11 12 13 14 15 11 H 0.000000 12 H 3.095721 0.000000 13 H 3.731094 2.436628 0.000000 14 H 2.459481 3.076375 1.849593 0.000000 15 H 4.699331 6.104229 7.906276 7.048860 0.000000 16 H 4.533645 4.932839 7.048860 6.611023 1.849593 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.881135 0.445474 0.149240 2 6 0 0.559392 -0.178613 0.504345 3 6 0 -0.559392 0.178613 -0.504345 4 6 0 -1.881135 -0.445474 -0.149240 5 6 0 -2.998068 0.225223 0.135174 6 6 0 2.998068 -0.225223 -0.135174 7 1 0 1.896535 1.536749 0.116789 8 1 0 0.243602 0.160614 1.501635 9 1 0 0.668164 -1.269615 0.562780 10 1 0 -0.243602 -0.160614 -1.501635 11 1 0 -0.668164 1.269615 -0.562780 12 1 0 -1.896535 -1.536749 -0.116789 13 1 0 -3.923411 -0.283720 0.391985 14 1 0 -3.031231 1.313085 0.117715 15 1 0 3.923411 0.283720 -0.391985 16 1 0 3.031231 -1.313085 -0.117715 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2706181 1.3349195 1.3145438 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18735 -10.18721 -10.18699 -10.18694 -10.17617 Alpha occ. eigenvalues -- -10.17617 -0.80863 -0.76793 -0.70913 -0.63051 Alpha occ. eigenvalues -- -0.55580 -0.54729 -0.47486 -0.45811 -0.43915 Alpha occ. eigenvalues -- -0.40099 -0.39954 -0.38019 -0.35063 -0.33827 Alpha occ. eigenvalues -- -0.32901 -0.25910 -0.24664 Alpha virt. eigenvalues -- 0.01992 0.02742 0.10996 0.11371 0.12810 Alpha virt. eigenvalues -- 0.14702 0.15084 0.15796 0.18783 0.18829 Alpha virt. eigenvalues -- 0.19137 0.20590 0.24363 0.29685 0.31244 Alpha virt. eigenvalues -- 0.37519 0.37744 0.48796 0.51644 0.53033 Alpha virt. eigenvalues -- 0.53182 0.54847 0.58045 0.60564 0.60754 Alpha virt. eigenvalues -- 0.65080 0.66974 0.67848 0.68782 0.70381 Alpha virt. eigenvalues -- 0.74650 0.76293 0.79363 0.83500 0.84899 Alpha virt. eigenvalues -- 0.86693 0.87554 0.90041 0.90130 0.93154 Alpha virt. eigenvalues -- 0.93339 0.95921 0.96569 0.99380 1.10446 Alpha virt. eigenvalues -- 1.17509 1.18920 1.30465 1.30976 1.33680 Alpha virt. eigenvalues -- 1.37829 1.47345 1.48763 1.60917 1.62160 Alpha virt. eigenvalues -- 1.67723 1.71127 1.75443 1.85539 1.90204 Alpha virt. eigenvalues -- 1.91171 1.94119 1.98940 1.99924 2.01709 Alpha virt. eigenvalues -- 2.08911 2.13630 2.20150 2.23359 2.25374 Alpha virt. eigenvalues -- 2.34895 2.35735 2.41820 2.46366 2.51928 Alpha virt. eigenvalues -- 2.59881 2.61735 2.78447 2.78811 2.85132 Alpha virt. eigenvalues -- 2.93619 4.10563 4.12836 4.18607 4.32167 Alpha virt. eigenvalues -- 4.39387 4.51475 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.770364 0.388354 -0.041045 0.003961 -0.000045 0.684998 2 C 0.388354 5.054573 0.351923 -0.041045 -0.001603 -0.032351 3 C -0.041045 0.351923 5.054573 0.388354 -0.032351 -0.001603 4 C 0.003961 -0.041045 0.388354 4.770364 0.684998 -0.000045 5 C -0.000045 -0.001603 -0.032351 0.684998 5.007037 -0.000001 6 C 0.684998 -0.032351 -0.001603 -0.000045 -0.000001 5.007037 7 H 0.367102 -0.056889 -0.002103 0.000030 0.000000 -0.047489 8 H -0.032383 0.363102 -0.043998 0.000499 0.001655 0.000825 9 H -0.037936 0.367798 -0.038447 -0.002063 0.000082 -0.006777 10 H 0.000499 -0.043998 0.363102 -0.032383 0.000825 0.001655 11 H -0.002063 -0.038447 0.367798 -0.037936 -0.006777 0.000082 12 H 0.000030 -0.002103 -0.056889 0.367102 -0.047489 0.000000 13 H 0.000002 -0.000103 0.004904 -0.024702 0.365378 0.000000 14 H -0.000008 0.000191 -0.012410 -0.035273 0.368722 0.000000 15 H -0.024702 0.004904 -0.000103 0.000002 0.000000 0.365378 16 H -0.035273 -0.012410 0.000191 -0.000008 0.000000 0.368722 7 8 9 10 11 12 1 C 0.367102 -0.032383 -0.037936 0.000499 -0.002063 0.000030 2 C -0.056889 0.363102 0.367798 -0.043998 -0.038447 -0.002103 3 C -0.002103 -0.043998 -0.038447 0.363102 0.367798 -0.056889 4 C 0.000030 0.000499 -0.002063 -0.032383 -0.037936 0.367102 5 C 0.000000 0.001655 0.000082 0.000825 -0.006777 -0.047489 6 C -0.047489 0.000825 -0.006777 0.001655 0.000082 0.000000 7 H 0.610139 -0.001959 0.005400 -0.000168 0.004040 0.000006 8 H -0.001959 0.596267 -0.035492 0.006300 -0.004591 -0.000168 9 H 0.005400 -0.035492 0.597700 -0.004591 0.005352 0.004040 10 H -0.000168 0.006300 -0.004591 0.596267 -0.035492 -0.001959 11 H 0.004040 -0.004591 0.005352 -0.035492 0.597700 0.005400 12 H 0.000006 -0.000168 0.004040 -0.001959 0.005400 0.610139 13 H 0.000000 -0.000051 0.000005 -0.000207 0.000054 -0.008201 14 H 0.000000 0.000066 0.000020 0.000154 0.007090 0.006120 15 H -0.008201 -0.000207 0.000054 -0.000051 0.000005 0.000000 16 H 0.006120 0.000154 0.007090 0.000066 0.000020 0.000000 13 14 15 16 1 C 0.000002 -0.000008 -0.024702 -0.035273 2 C -0.000103 0.000191 0.004904 -0.012410 3 C 0.004904 -0.012410 -0.000103 0.000191 4 C -0.024702 -0.035273 0.000002 -0.000008 5 C 0.365378 0.368722 0.000000 0.000000 6 C 0.000000 0.000000 0.365378 0.368722 7 H 0.000000 0.000000 -0.008201 0.006120 8 H -0.000051 0.000066 -0.000207 0.000154 9 H 0.000005 0.000020 0.000054 0.007090 10 H -0.000207 0.000154 -0.000051 0.000066 11 H 0.000054 0.007090 0.000005 0.000020 12 H -0.008201 0.006120 0.000000 0.000000 13 H 0.568443 -0.043775 0.000000 0.000000 14 H -0.043775 0.574895 0.000000 0.000000 15 H 0.000000 0.000000 0.568443 -0.043775 16 H 0.000000 0.000000 -0.043775 0.574895 Mulliken atomic charges: 1 1 C -0.041854 2 C -0.301896 3 C -0.301896 4 C -0.041854 5 C -0.340432 6 C -0.340432 7 H 0.123974 8 H 0.149982 9 H 0.137767 10 H 0.149982 11 H 0.137767 12 H 0.123974 13 H 0.138252 14 H 0.134207 15 H 0.138252 16 H 0.134207 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.082120 2 C -0.014148 3 C -0.014148 4 C 0.082120 5 C -0.067973 6 C -0.067973 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 926.1821 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.3818 YY= -35.7636 ZZ= -40.5728 XY= 0.0859 XZ= -1.1518 YZ= 0.1044 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1424 YY= 2.4758 ZZ= -2.3334 XY= 0.0859 XZ= -1.1518 YZ= 0.1044 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1038.2659 YYYY= -100.1731 ZZZZ= -84.2131 XXXY= 8.2018 XXXZ= -27.9280 YYYX= 0.5277 YYYZ= 0.9527 ZZZX= 0.2322 ZZZY= 2.0397 XXYY= -187.2622 XXZZ= -215.7667 YYZZ= -33.3415 XXYZ= -1.7300 YYXZ= -0.3410 ZZXY= 0.8899 N-N= 2.114885981775D+02 E-N=-9.649438614227D+02 KE= 2.322230972476D+02 Symmetry AG KE= 1.176805862775D+02 Symmetry AU KE= 1.145425109701D+02 1|1|UNPC-CH-LAPTOP-19|FOpt|RB3LYP|6-31G(d)|C6H10|PB307|18-Mar-2010|0|| # opt b3lyp/6-31g(d) geom=connectivity||[No Title]||0,1|C,1.8811351515 ,0.4454743734,0.1492395419|C,0.5593924901,-0.1786133517,0.5043451927|C ,-0.5593924901,0.1786133517,-0.5043451927|C,-1.8811351515,-0.445474373 4,-0.1492395419|C,-2.9980682793,0.2252234472,0.1351741508|C,2.99806827 93,-0.2252234472,-0.1351741508|H,1.8965353134,1.5367494208,0.116789044 1|H,0.2436020909,0.1606139963,1.5016352066|H,0.6681636331,-1.269615122 7,0.5627800634|H,-0.2436020909,-0.1606139963,-1.5016352066|H,-0.668163 6331,1.2696151227,-0.5627800634|H,-1.8965353134,-1.5367494208,-0.11678 90441|H,-3.9234106449,-0.2837198634,0.3919852718|H,-3.0312305283,1.313 0850609,0.1177146521|H,3.9234106449,0.2837198634,-0.3919852718|H,3.031 2305283,-1.3130850609,-0.1177146521||Version=IA32W-G09RevA.02|State=1- AG|HF=-234.6117028|RMSD=7.790e-009|RMSF=1.310e-005|Dipole=0.,0.,0.|Qua drupole=-0.1058532,1.8406831,-1.7348298,0.0638866,-0.8563253,0.0776157 |PG=CI [X(C6H10)]||@ Change starts when someone sees the next step. -- William Drayton Job cpu time: 0 days 0 hours 5 minutes 36.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 18 15:05:21 2010.