Entering Link 1 = C:\G09W\l1.exe PID= 4152. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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 B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 14-Dec-2011 ****************************************** %mem=250MB %chk=\\icfs7.cc.ic.ac.uk\lkr09\Lab stuff\Computational lab\Module 3\Anti\LKR_ANT I2.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; ------------------- Anti 2 optimisation ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.54373 0.16912 -0.52761 C 0.54373 -0.16912 0.52761 H -0.20973 -0.1993 -1.49262 H -0.6492 1.24603 -0.60408 H 0.20973 0.1993 1.49262 H 0.6492 -1.24603 0.60408 C -1.87019 -0.45428 -0.1688 C -2.9562 0.21913 0.14633 H -1.8905 -1.53102 -0.16446 H -3.87293 -0.27417 0.40786 H -2.97465 1.2936 0.15337 C 1.87019 0.45428 0.1688 C 2.9562 -0.21913 -0.14633 H 1.8905 1.53102 0.16446 H 3.87293 0.27417 -0.40786 H 2.97465 -1.2936 -0.15337 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5526 estimate D2E/DX2 ! ! R2 R(1,3) 1.0856 estimate D2E/DX2 ! ! R3 R(1,4) 1.0848 estimate D2E/DX2 ! ! R4 R(1,7) 1.5089 estimate D2E/DX2 ! ! R5 R(2,5) 1.0856 estimate D2E/DX2 ! ! R6 R(2,6) 1.0848 estimate D2E/DX2 ! ! R7 R(2,12) 1.5089 estimate D2E/DX2 ! ! R8 R(7,8) 1.3161 estimate D2E/DX2 ! ! R9 R(7,9) 1.0769 estimate D2E/DX2 ! ! R10 R(8,10) 1.0734 estimate D2E/DX2 ! ! R11 R(8,11) 1.0747 estimate D2E/DX2 ! ! R12 R(12,13) 1.3161 estimate D2E/DX2 ! ! R13 R(12,14) 1.0769 estimate D2E/DX2 ! ! R14 R(13,15) 1.0734 estimate D2E/DX2 ! ! R15 R(13,16) 1.0747 estimate D2E/DX2 ! ! A1 A(2,1,3) 108.3447 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4081 estimate D2E/DX2 ! ! A3 A(2,1,7) 111.3519 estimate D2E/DX2 ! ! A4 A(3,1,4) 107.708 estimate D2E/DX2 ! ! A5 A(3,1,7) 109.9762 estimate D2E/DX2 ! ! A6 A(4,1,7) 109.965 estimate D2E/DX2 ! ! A7 A(1,2,5) 108.3447 estimate D2E/DX2 ! ! A8 A(1,2,6) 109.4081 estimate D2E/DX2 ! ! A9 A(1,2,12) 111.3519 estimate D2E/DX2 ! ! A10 A(5,2,6) 107.708 estimate D2E/DX2 ! ! A11 A(5,2,12) 109.9762 estimate D2E/DX2 ! ! A12 A(6,2,12) 109.965 estimate D2E/DX2 ! ! A13 A(1,7,8) 124.814 estimate D2E/DX2 ! ! A14 A(1,7,9) 115.5062 estimate D2E/DX2 ! ! A15 A(8,7,9) 119.672 estimate D2E/DX2 ! ! A16 A(7,8,10) 121.8653 estimate D2E/DX2 ! ! A17 A(7,8,11) 121.8237 estimate D2E/DX2 ! ! A18 A(10,8,11) 116.3108 estimate D2E/DX2 ! ! A19 A(2,12,13) 124.814 estimate D2E/DX2 ! ! A20 A(2,12,14) 115.5062 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.672 estimate D2E/DX2 ! ! A22 A(12,13,15) 121.8653 estimate D2E/DX2 ! ! A23 A(12,13,16) 121.8237 estimate D2E/DX2 ! ! A24 A(15,13,16) 116.3108 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 180.0 estimate D2E/DX2 ! ! D2 D(3,1,2,6) -62.8334 estimate D2E/DX2 ! ! D3 D(3,1,2,12) 58.9309 estimate D2E/DX2 ! ! D4 D(4,1,2,5) 62.8334 estimate D2E/DX2 ! ! D5 D(4,1,2,6) 180.0 estimate D2E/DX2 ! ! D6 D(4,1,2,12) -58.2356 estimate D2E/DX2 ! ! D7 D(7,1,2,5) -58.9309 estimate D2E/DX2 ! ! D8 D(7,1,2,6) 58.2356 estimate D2E/DX2 ! ! D9 D(7,1,2,12) 180.0 estimate D2E/DX2 ! ! D10 D(2,1,7,8) 114.6423 estimate D2E/DX2 ! ! D11 D(2,1,7,9) -64.3304 estimate D2E/DX2 ! ! D12 D(3,1,7,8) -125.2476 estimate D2E/DX2 ! ! D13 D(3,1,7,9) 55.7797 estimate D2E/DX2 ! ! D14 D(4,1,7,8) -6.7981 estimate D2E/DX2 ! ! D15 D(4,1,7,9) 174.2292 estimate D2E/DX2 ! ! D16 D(1,2,12,13) -114.6423 estimate D2E/DX2 ! ! D17 D(1,2,12,14) 64.3304 estimate D2E/DX2 ! ! D18 D(5,2,12,13) 125.2476 estimate D2E/DX2 ! ! D19 D(5,2,12,14) -55.7797 estimate D2E/DX2 ! ! D20 D(6,2,12,13) 6.7981 estimate D2E/DX2 ! ! D21 D(6,2,12,14) -174.2292 estimate D2E/DX2 ! ! D22 D(1,7,8,10) -179.1117 estimate D2E/DX2 ! ! D23 D(1,7,8,11) 1.0566 estimate D2E/DX2 ! ! D24 D(9,7,8,10) -0.1788 estimate D2E/DX2 ! ! D25 D(9,7,8,11) 179.9895 estimate D2E/DX2 ! ! D26 D(2,12,13,15) 179.1117 estimate D2E/DX2 ! ! D27 D(2,12,13,16) -1.0566 estimate D2E/DX2 ! ! D28 D(14,12,13,15) 0.1788 estimate D2E/DX2 ! ! D29 D(14,12,13,16) -179.9895 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.543733 0.169122 -0.527615 2 6 0 0.543733 -0.169122 0.527615 3 1 0 -0.209735 -0.199296 -1.492619 4 1 0 -0.649202 1.246031 -0.604081 5 1 0 0.209735 0.199296 1.492619 6 1 0 0.649202 -1.246031 0.604081 7 6 0 -1.870186 -0.454283 -0.168799 8 6 0 -2.956200 0.219131 0.146330 9 1 0 -1.890501 -1.531019 -0.164459 10 1 0 -3.872931 -0.274168 0.407861 11 1 0 -2.974648 1.293602 0.153375 12 6 0 1.870186 0.454283 0.168799 13 6 0 2.956200 -0.219131 -0.146330 14 1 0 1.890501 1.531019 0.164459 15 1 0 3.872931 0.274168 -0.407861 16 1 0 2.974648 -1.293602 -0.153375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552579 0.000000 3 H 1.085596 2.156379 0.000000 4 H 1.084760 2.169444 1.752598 0.000000 5 H 2.156379 1.085596 3.040802 2.495912 0.000000 6 H 2.169444 1.084760 2.495912 3.058738 1.752598 7 C 1.508927 2.528500 2.138835 2.138069 2.741085 8 C 2.505334 3.541984 3.225570 2.634365 3.440353 9 H 2.199124 2.873887 2.522394 3.073450 3.186046 10 H 3.486428 4.419536 4.127522 3.705059 4.250768 11 H 2.763612 3.828658 3.547222 2.446161 3.623724 12 C 2.528500 1.508927 2.741085 2.751640 2.138835 13 C 3.541984 2.505334 3.440353 3.918566 3.225570 14 H 2.873887 2.199124 3.186046 2.668701 2.522394 15 H 4.419536 3.486428 4.250768 4.629547 4.127522 16 H 3.828658 2.763612 3.623724 4.448051 3.547222 6 7 8 9 10 6 H 0.000000 7 C 2.751640 0.000000 8 C 3.918566 1.316138 0.000000 9 H 2.668701 1.076936 2.072518 0.000000 10 H 4.629547 2.091881 1.073377 2.416041 0.000000 11 H 4.448051 2.092543 1.074652 3.042183 1.824713 12 C 2.138069 3.863916 4.832163 4.265589 5.794065 13 C 2.634365 4.832163 5.935840 5.021144 6.851802 14 H 3.073450 4.265589 5.021144 4.876499 6.044427 15 H 3.705059 5.794065 6.851802 6.044427 7.807974 16 H 2.446161 4.917023 6.128062 4.870951 6.945759 11 12 13 14 15 11 H 0.000000 12 C 4.917023 0.000000 13 C 6.128062 1.316138 0.000000 14 H 4.870951 1.076936 2.072518 0.000000 15 H 6.945759 2.091881 1.073377 2.416041 0.000000 16 H 6.494755 2.092543 1.074652 3.042183 1.824713 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 -0.543733 0.169122 -0.527615 2 6 0 0.543733 -0.169122 0.527615 3 1 0 -0.209735 -0.199296 -1.492619 4 1 0 -0.649202 1.246031 -0.604081 5 1 0 0.209735 0.199296 1.492619 6 1 0 0.649202 -1.246031 0.604081 7 6 0 -1.870186 -0.454283 -0.168799 8 6 0 -2.956200 0.219131 0.146330 9 1 0 -1.890501 -1.531019 -0.164459 10 1 0 -3.872931 -0.274168 0.407861 11 1 0 -2.974648 1.293602 0.153375 12 6 0 1.870186 0.454283 0.168799 13 6 0 2.956200 -0.219131 -0.146330 14 1 0 1.890501 1.531019 0.164459 15 1 0 3.872931 0.274168 -0.407861 16 1 0 2.974648 -1.293602 -0.153375 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9044784 1.3639546 1.3467382 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 213.0993128790 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 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) (AG) (AU) (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) (AG) (AU) (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) (AG) (AU) (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) = -234.609549357 A.U. after 13 cycles Convg = 0.2461D-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 -- -10.18342 -10.18324 -10.18231 -10.18230 -10.17029 Alpha occ. eigenvalues -- -10.17029 -0.81018 -0.77125 -0.71181 -0.63158 Alpha occ. eigenvalues -- -0.55832 -0.54967 -0.47884 -0.46003 -0.44105 Alpha occ. eigenvalues -- -0.40209 -0.40158 -0.38040 -0.35149 -0.34127 Alpha occ. eigenvalues -- -0.32614 -0.26175 -0.24780 Alpha virt. eigenvalues -- 0.02333 0.03336 0.11078 0.11818 0.13259 Alpha virt. eigenvalues -- 0.15106 0.15612 0.16310 0.19170 0.19233 Alpha virt. eigenvalues -- 0.19681 0.20899 0.24106 0.29673 0.31578 Alpha virt. eigenvalues -- 0.37756 0.38180 0.48663 0.50986 0.53036 Alpha virt. eigenvalues -- 0.53216 0.54910 0.58121 0.60412 0.60610 Alpha virt. eigenvalues -- 0.65288 0.67159 0.68470 0.69646 0.70110 Alpha virt. eigenvalues -- 0.75213 0.76904 0.79556 0.84318 0.85744 Alpha virt. eigenvalues -- 0.87447 0.88791 0.90948 0.91331 0.94479 Alpha virt. eigenvalues -- 0.94559 0.96763 0.97902 1.00199 1.11374 Alpha virt. eigenvalues -- 1.18439 1.19743 1.31255 1.32506 1.34813 Alpha virt. eigenvalues -- 1.37437 1.47144 1.49151 1.60022 1.61913 Alpha virt. eigenvalues -- 1.68263 1.71860 1.75978 1.84569 1.91057 Alpha virt. eigenvalues -- 1.92671 1.95295 2.00601 2.00715 2.02945 Alpha virt. eigenvalues -- 2.10828 2.14557 2.21392 2.25222 2.26409 Alpha virt. eigenvalues -- 2.37028 2.38047 2.43404 2.47895 2.51593 Alpha virt. eigenvalues -- 2.61169 2.64078 2.79174 2.80636 2.87307 Alpha virt. eigenvalues -- 2.94873 4.11924 4.14382 4.19012 4.33371 Alpha virt. eigenvalues -- 4.40025 4.51783 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.051618 0.355144 0.364689 0.369322 -0.043143 -0.038316 2 C 0.355144 5.051618 -0.043143 -0.038316 0.364689 0.369322 3 H 0.364689 -0.043143 0.592141 -0.035789 0.006387 -0.004719 4 H 0.369322 -0.038316 -0.035789 0.594886 -0.004719 0.005542 5 H -0.043143 0.364689 0.006387 -0.004719 0.592141 -0.035789 6 H -0.038316 0.369322 -0.004719 0.005542 -0.035789 0.594886 7 C 0.389210 -0.043190 -0.031310 -0.037337 0.000361 -0.002163 8 C -0.032576 -0.002435 0.001491 -0.007219 0.002032 0.000078 9 H -0.057378 -0.001885 -0.002385 0.005550 -0.000184 0.003952 10 H 0.005338 -0.000113 -0.000224 0.000047 -0.000066 0.000005 11 H -0.013608 0.000234 0.000173 0.007238 0.000101 0.000025 12 C -0.043190 0.389210 0.000361 -0.002163 -0.031310 -0.037337 13 C -0.002435 -0.032576 0.002032 0.000078 0.001491 -0.007219 14 H -0.001885 -0.057378 -0.000184 0.003952 -0.002385 0.005550 15 H -0.000113 0.005338 -0.000066 0.000005 -0.000224 0.000047 16 H 0.000234 -0.013608 0.000101 0.000025 0.000173 0.007238 7 8 9 10 11 12 1 C 0.389210 -0.032576 -0.057378 0.005338 -0.013608 -0.043190 2 C -0.043190 -0.002435 -0.001885 -0.000113 0.000234 0.389210 3 H -0.031310 0.001491 -0.002385 -0.000224 0.000173 0.000361 4 H -0.037337 -0.007219 0.005550 0.000047 0.007238 -0.002163 5 H 0.000361 0.002032 -0.000184 -0.000066 0.000101 -0.031310 6 H -0.002163 0.000078 0.003952 0.000005 0.000025 -0.037337 7 C 4.758351 0.696105 0.368935 -0.024938 -0.035496 0.004247 8 C 0.696105 4.993736 -0.049097 0.366701 0.370519 -0.000024 9 H 0.368935 -0.049097 0.610595 -0.008989 0.006652 0.000007 10 H -0.024938 0.366701 -0.008989 0.570545 -0.045747 0.000002 11 H -0.035496 0.370519 0.006652 -0.045747 0.575951 -0.000013 12 C 0.004247 -0.000024 0.000007 0.000002 -0.000013 4.758351 13 C -0.000024 -0.000002 0.000001 0.000000 0.000000 0.696105 14 H 0.000007 0.000001 0.000006 0.000000 0.000000 0.368935 15 H 0.000002 0.000000 0.000000 0.000000 0.000000 -0.024938 16 H -0.000013 0.000000 0.000000 0.000000 0.000000 -0.035496 13 14 15 16 1 C -0.002435 -0.001885 -0.000113 0.000234 2 C -0.032576 -0.057378 0.005338 -0.013608 3 H 0.002032 -0.000184 -0.000066 0.000101 4 H 0.000078 0.003952 0.000005 0.000025 5 H 0.001491 -0.002385 -0.000224 0.000173 6 H -0.007219 0.005550 0.000047 0.007238 7 C -0.000024 0.000007 0.000002 -0.000013 8 C -0.000002 0.000001 0.000000 0.000000 9 H 0.000001 0.000006 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.696105 0.368935 -0.024938 -0.035496 13 C 4.993736 -0.049097 0.366701 0.370519 14 H -0.049097 0.610595 -0.008989 0.006652 15 H 0.366701 -0.008989 0.570545 -0.045747 16 H 0.370519 0.006652 -0.045747 0.575951 Mulliken atomic charges: 1 1 C -0.302912 2 C -0.302912 3 H 0.150445 4 H 0.138897 5 H 0.150445 6 H 0.138897 7 C -0.042746 8 C -0.339310 9 H 0.124220 10 H 0.137437 11 H 0.133969 12 C -0.042746 13 C -0.339310 14 H 0.124220 15 H 0.137437 16 H 0.133969 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.013570 2 C -0.013570 7 C 0.081474 8 C -0.067904 12 C 0.081474 13 C -0.067904 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 908.1365 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= -38.4331 YY= -35.6268 ZZ= -40.3335 XY= 0.1193 XZ= -1.2080 YZ= 0.2590 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3020 YY= 2.5043 ZZ= -2.2024 XY= 0.1193 XZ= -1.2080 YZ= 0.2590 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= -1014.8624 YYYY= -98.7735 ZZZZ= -86.3508 XXXY= 6.2914 XXXZ= -27.8241 YYYX= -0.9401 YYYZ= 0.2220 ZZZX= 0.0963 ZZZY= 1.1443 XXYY= -182.6267 XXZZ= -209.6490 YYZZ= -33.1624 XXYZ= -1.1753 YYXZ= -0.2610 ZZXY= 0.1604 N-N= 2.130993128790D+02 E-N=-9.683992626258D+02 KE= 2.325014536544D+02 Symmetry AG KE= 1.178151089117D+02 Symmetry AU KE= 1.146863447427D+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 -0.003678923 -0.008462807 0.012439681 2 6 0.003678923 0.008462807 -0.012439681 3 1 0.002825236 -0.002122719 -0.007730859 4 1 -0.000989961 0.008117175 -0.001385176 5 1 -0.002825236 0.002122719 0.007730859 6 1 0.000989961 -0.008117175 0.001385176 7 6 0.019021523 0.001547239 -0.007207565 8 6 -0.010347934 0.004758182 0.002960128 9 1 -0.000414140 -0.010241202 0.000317677 10 1 -0.008666364 -0.004417171 0.002543245 11 1 -0.000133128 0.010013439 -0.000044883 12 6 -0.019021523 -0.001547239 0.007207565 13 6 0.010347934 -0.004758182 -0.002960128 14 1 0.000414140 0.010241202 -0.000317677 15 1 0.008666364 0.004417171 -0.002543245 16 1 0.000133128 -0.010013439 0.000044883 ------------------------------------------------------------------- Cartesian Forces: Max 0.019021523 RMS 0.007194074 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022405887 RMS 0.005333555 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00648 0.00648 0.01715 0.01715 Eigenvalues --- 0.03198 0.03198 0.03198 0.03198 0.04205 Eigenvalues --- 0.04205 0.05449 0.05449 0.09093 0.09093 Eigenvalues --- 0.12676 0.12676 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21957 0.21957 Eigenvalues --- 0.22000 0.22000 0.27433 0.31459 0.31459 Eigenvalues --- 0.35327 0.35327 0.35425 0.35425 0.36367 Eigenvalues --- 0.36367 0.36648 0.36648 0.36807 0.36807 Eigenvalues --- 0.62903 0.62903 RFO step: Lambda=-4.26624216D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02363893 RMS(Int)= 0.00008765 Iteration 2 RMS(Cart)= 0.00009006 RMS(Int)= 0.00001715 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001715 ClnCor: largest displacement from symmetrization is 1.90D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93395 0.00019 0.00000 0.00070 0.00070 2.93465 R2 2.05148 0.00846 0.00000 0.02367 0.02367 2.07515 R3 2.04990 0.00825 0.00000 0.02301 0.02301 2.07291 R4 2.85146 -0.00055 0.00000 -0.00171 -0.00171 2.84975 R5 2.05148 0.00846 0.00000 0.02367 0.02367 2.07515 R6 2.04990 0.00825 0.00000 0.02301 0.02301 2.07291 R7 2.85146 -0.00055 0.00000 -0.00171 -0.00171 2.84975 R8 2.48714 0.02241 0.00000 0.03538 0.03538 2.52252 R9 2.03511 0.01025 0.00000 0.02786 0.02786 2.06297 R10 2.02839 0.01005 0.00000 0.02700 0.02700 2.05539 R11 2.03080 0.01001 0.00000 0.02701 0.02701 2.05781 R12 2.48714 0.02241 0.00000 0.03538 0.03538 2.52252 R13 2.03511 0.01025 0.00000 0.02786 0.02786 2.06297 R14 2.02839 0.01005 0.00000 0.02700 0.02700 2.05539 R15 2.03080 0.01001 0.00000 0.02701 0.02701 2.05781 A1 1.89097 -0.00107 0.00000 -0.00493 -0.00495 1.88602 A2 1.90953 -0.00025 0.00000 0.00232 0.00229 1.91182 A3 1.94346 0.00305 0.00000 0.01631 0.01628 1.95974 A4 1.87986 -0.00006 0.00000 -0.00954 -0.00956 1.87030 A5 1.91945 -0.00057 0.00000 -0.00071 -0.00072 1.91873 A6 1.91925 -0.00120 0.00000 -0.00429 -0.00435 1.91490 A7 1.89097 -0.00107 0.00000 -0.00493 -0.00495 1.88602 A8 1.90953 -0.00025 0.00000 0.00232 0.00229 1.91182 A9 1.94346 0.00305 0.00000 0.01631 0.01628 1.95974 A10 1.87986 -0.00006 0.00000 -0.00954 -0.00956 1.87030 A11 1.91945 -0.00057 0.00000 -0.00071 -0.00072 1.91873 A12 1.91925 -0.00120 0.00000 -0.00429 -0.00435 1.91490 A13 2.17842 0.00155 0.00000 0.00691 0.00691 2.18533 A14 2.01596 -0.00049 0.00000 -0.00171 -0.00171 2.01426 A15 2.08867 -0.00107 0.00000 -0.00526 -0.00526 2.08341 A16 2.12695 0.00035 0.00000 0.00216 0.00216 2.12911 A17 2.12622 -0.00025 0.00000 -0.00149 -0.00149 2.12473 A18 2.03001 -0.00011 0.00000 -0.00066 -0.00066 2.02934 A19 2.17842 0.00155 0.00000 0.00691 0.00691 2.18533 A20 2.01596 -0.00049 0.00000 -0.00171 -0.00171 2.01426 A21 2.08867 -0.00107 0.00000 -0.00526 -0.00526 2.08341 A22 2.12695 0.00035 0.00000 0.00216 0.00216 2.12911 A23 2.12622 -0.00025 0.00000 -0.00149 -0.00149 2.12473 A24 2.03001 -0.00011 0.00000 -0.00066 -0.00066 2.02934 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.09665 -0.00082 0.00000 -0.01293 -0.01294 -1.10959 D3 1.02854 -0.00049 0.00000 -0.00604 -0.00602 1.02252 D4 1.09665 0.00082 0.00000 0.01293 0.01294 1.10959 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.01640 0.00032 0.00000 0.00689 0.00693 -1.00948 D7 -1.02854 0.00049 0.00000 0.00604 0.00602 -1.02252 D8 1.01640 -0.00032 0.00000 -0.00689 -0.00693 1.00948 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 2.00089 0.00029 0.00000 0.01153 0.01152 2.01240 D11 -1.12278 0.00036 0.00000 0.01482 0.01480 -1.10797 D12 -2.18598 0.00055 0.00000 0.01543 0.01543 -2.17055 D13 0.97354 0.00062 0.00000 0.01872 0.01872 0.99226 D14 -0.11865 -0.00060 0.00000 0.00068 0.00069 -0.11796 D15 3.04087 -0.00053 0.00000 0.00396 0.00397 3.04485 D16 -2.00089 -0.00029 0.00000 -0.01153 -0.01152 -2.01240 D17 1.12278 -0.00036 0.00000 -0.01482 -0.01480 1.10797 D18 2.18598 -0.00055 0.00000 -0.01543 -0.01543 2.17055 D19 -0.97354 -0.00062 0.00000 -0.01872 -0.01872 -0.99226 D20 0.11865 0.00060 0.00000 -0.00068 -0.00069 0.11796 D21 -3.04087 0.00053 0.00000 -0.00396 -0.00397 -3.04485 D22 -3.12609 0.00010 0.00000 0.00342 0.00342 -3.12267 D23 0.01844 0.00011 0.00000 0.00392 0.00391 0.02235 D24 -0.00312 0.00003 0.00000 0.00005 0.00005 -0.00307 D25 3.14141 0.00005 0.00000 0.00055 0.00055 -3.14123 D26 3.12609 -0.00010 0.00000 -0.00342 -0.00342 3.12267 D27 -0.01844 -0.00011 0.00000 -0.00392 -0.00391 -0.02235 D28 0.00312 -0.00003 0.00000 -0.00005 -0.00005 0.00307 D29 -3.14141 -0.00005 0.00000 -0.00055 -0.00055 3.14123 Item Value Threshold Converged? Maximum Force 0.022406 0.000450 NO RMS Force 0.005334 0.000300 NO Maximum Displacement 0.078239 0.001800 NO RMS Displacement 0.023605 0.001200 NO Predicted change in Energy=-2.160146D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.551222 0.168472 -0.520273 2 6 0 0.551222 -0.168472 0.520273 3 1 0 -0.216428 -0.195200 -1.500845 4 1 0 -0.660970 1.257062 -0.599034 5 1 0 0.216428 0.195200 1.500845 6 1 0 0.660970 -1.257062 0.599034 7 6 0 -1.879414 -0.452552 -0.167627 8 6 0 -2.986620 0.224221 0.145300 9 1 0 -1.898362 -1.544023 -0.158089 10 1 0 -3.914333 -0.278797 0.408611 11 1 0 -3.011078 1.312888 0.147790 12 6 0 1.879414 0.452552 0.167627 13 6 0 2.986620 -0.224221 -0.145300 14 1 0 1.898362 1.544023 0.158089 15 1 0 3.914333 0.278797 -0.408611 16 1 0 3.011078 -1.312888 -0.147790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552948 0.000000 3 H 1.098120 2.162156 0.000000 4 H 1.096939 2.180460 1.766336 0.000000 5 H 2.162156 1.098120 3.057764 2.511349 0.000000 6 H 2.180460 1.096939 2.511349 3.082809 1.766336 7 C 1.508020 2.542026 2.146911 2.143245 2.756072 8 C 2.525323 3.579265 3.249565 2.651309 3.478198 9 H 2.208757 2.890117 2.539926 3.093808 3.201452 10 H 3.517584 4.468313 4.162634 3.736119 4.298934 11 H 2.794081 3.875971 3.578044 2.466550 3.673796 12 C 2.542026 1.508020 2.756072 2.772824 2.146911 13 C 3.579265 2.525323 3.478198 3.962952 3.249565 14 H 2.890117 2.208757 3.201452 2.684356 2.539926 15 H 4.468313 3.517584 4.298934 4.682592 4.162634 16 H 3.875971 2.794081 3.673796 4.504687 3.578044 6 7 8 9 10 6 H 0.000000 7 C 2.772824 0.000000 8 C 3.962952 1.334860 0.000000 9 H 2.684356 1.091677 2.098342 0.000000 10 H 4.682592 2.122060 1.087664 2.446648 0.000000 11 H 4.504687 2.120597 1.088945 3.081176 1.848610 12 C 2.143245 3.880772 4.871439 4.285323 5.844694 13 C 2.651309 4.871439 5.997094 5.060147 6.923363 14 H 3.093808 4.285323 5.060147 4.904194 6.096955 15 H 3.736119 5.844694 6.923363 6.096955 7.890931 16 H 2.466550 4.965630 6.198467 4.914889 7.024261 11 12 13 14 15 11 H 0.000000 12 C 4.965630 0.000000 13 C 6.198467 1.334860 0.000000 14 H 4.914889 1.091677 2.098342 0.000000 15 H 7.024261 2.122060 1.087664 2.446648 0.000000 16 H 6.576354 2.120597 1.088945 3.081176 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 -0.551222 0.168472 -0.520273 2 6 0 0.551222 -0.168472 0.520273 3 1 0 -0.216428 -0.195200 -1.500845 4 1 0 -0.660970 1.257062 -0.599034 5 1 0 0.216428 0.195200 1.500845 6 1 0 0.660970 -1.257062 0.599034 7 6 0 -1.879414 -0.452552 -0.167627 8 6 0 -2.986620 0.224221 0.145300 9 1 0 -1.898362 -1.544023 -0.158089 10 1 0 -3.914333 -0.278797 0.408611 11 1 0 -3.011078 1.312888 0.147790 12 6 0 1.879414 0.452552 0.167627 13 6 0 2.986620 -0.224221 -0.145300 14 1 0 1.898362 1.544023 0.158089 15 1 0 3.914333 0.278797 -0.408611 16 1 0 3.011078 -1.312888 -0.147790 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8619553 1.3408686 1.3227659 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 211.4193629282 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 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) = -234.611612329 A.U. after 11 cycles Convg = 0.1959D-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 -0.001057873 -0.001707376 0.002942727 2 6 0.001057873 0.001707376 -0.002942727 3 1 -0.000035158 0.000275115 -0.000761983 4 1 0.000192592 0.000439799 -0.000367299 5 1 0.000035158 -0.000275115 0.000761983 6 1 -0.000192592 -0.000439799 0.000367299 7 6 0.000951931 0.001778402 -0.000343848 8 6 0.000548679 -0.000958744 -0.000245263 9 1 -0.000666570 0.000005732 0.000374544 10 1 0.000528987 -0.000031401 -0.000320271 11 1 0.000348634 -0.000288259 -0.000043921 12 6 -0.000951931 -0.001778402 0.000343848 13 6 -0.000548679 0.000958744 0.000245263 14 1 0.000666570 -0.000005732 -0.000374544 15 1 -0.000528987 0.000031401 0.000320271 16 1 -0.000348634 0.000288259 0.000043921 ------------------------------------------------------------------- Cartesian Forces: Max 0.002942727 RMS 0.000921026 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001972627 RMS 0.000580280 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= 9.55D-01 SS= 1.41D+00 RLast= 1.12D-01 DXNew= 5.0454D-01 3.3691D-01 Trust test= 9.55D-01 RLast= 1.12D-01 DXMaxT set to 3.37D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00646 0.00648 0.01713 0.01714 Eigenvalues --- 0.03198 0.03198 0.03198 0.03200 0.04088 Eigenvalues --- 0.04089 0.05360 0.05417 0.09243 0.09253 Eigenvalues --- 0.12788 0.12804 0.15913 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16009 0.21840 0.21956 Eigenvalues --- 0.22001 0.22006 0.27347 0.30853 0.31459 Eigenvalues --- 0.34859 0.35327 0.35391 0.35425 0.36367 Eigenvalues --- 0.36371 0.36648 0.36699 0.36807 0.37725 Eigenvalues --- 0.62903 0.67092 RFO step: Lambda=-9.76787170D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.01867. Iteration 1 RMS(Cart)= 0.00879847 RMS(Int)= 0.00003356 Iteration 2 RMS(Cart)= 0.00004594 RMS(Int)= 0.00000274 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000274 ClnCor: largest displacement from symmetrization is 2.07D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93465 -0.00152 -0.00001 -0.00541 -0.00543 2.92922 R2 2.07515 0.00058 -0.00044 0.00252 0.00208 2.07722 R3 2.07291 0.00044 -0.00043 0.00211 0.00168 2.07460 R4 2.84975 -0.00185 0.00003 -0.00582 -0.00579 2.84395 R5 2.07515 0.00058 -0.00044 0.00252 0.00208 2.07722 R6 2.07291 0.00044 -0.00043 0.00211 0.00168 2.07460 R7 2.84975 -0.00185 0.00003 -0.00582 -0.00579 2.84395 R8 2.52252 -0.00197 -0.00066 -0.00170 -0.00236 2.52016 R9 2.06297 0.00001 -0.00052 0.00110 0.00058 2.06355 R10 2.05539 -0.00051 -0.00050 -0.00032 -0.00083 2.05456 R11 2.05781 -0.00030 -0.00050 0.00025 -0.00025 2.05755 R12 2.52252 -0.00197 -0.00066 -0.00170 -0.00236 2.52016 R13 2.06297 0.00001 -0.00052 0.00110 0.00058 2.06355 R14 2.05539 -0.00051 -0.00050 -0.00032 -0.00083 2.05456 R15 2.05781 -0.00030 -0.00050 0.00025 -0.00025 2.05755 A1 1.88602 0.00012 0.00009 0.00112 0.00121 1.88723 A2 1.91182 -0.00009 -0.00004 0.00029 0.00024 1.91206 A3 1.95974 0.00035 -0.00030 0.00333 0.00303 1.96276 A4 1.87030 -0.00024 0.00018 -0.00535 -0.00517 1.86513 A5 1.91873 -0.00020 0.00001 -0.00104 -0.00103 1.91770 A6 1.91490 0.00003 0.00008 0.00123 0.00131 1.91621 A7 1.88602 0.00012 0.00009 0.00112 0.00121 1.88723 A8 1.91182 -0.00009 -0.00004 0.00029 0.00024 1.91206 A9 1.95974 0.00035 -0.00030 0.00333 0.00303 1.96276 A10 1.87030 -0.00024 0.00018 -0.00535 -0.00517 1.86513 A11 1.91873 -0.00020 0.00001 -0.00104 -0.00103 1.91770 A12 1.91490 0.00003 0.00008 0.00123 0.00131 1.91621 A13 2.18533 -0.00001 -0.00013 0.00024 0.00011 2.18543 A14 2.01426 0.00077 0.00003 0.00467 0.00470 2.01896 A15 2.08341 -0.00076 0.00010 -0.00485 -0.00475 2.07866 A16 2.12911 -0.00018 -0.00004 -0.00104 -0.00108 2.12803 A17 2.12473 -0.00026 0.00003 -0.00165 -0.00162 2.12311 A18 2.02934 0.00044 0.00001 0.00268 0.00269 2.03203 A19 2.18533 -0.00001 -0.00013 0.00024 0.00011 2.18543 A20 2.01426 0.00077 0.00003 0.00467 0.00470 2.01896 A21 2.08341 -0.00076 0.00010 -0.00485 -0.00475 2.07866 A22 2.12911 -0.00018 -0.00004 -0.00104 -0.00108 2.12803 A23 2.12473 -0.00026 0.00003 -0.00165 -0.00162 2.12311 A24 2.02934 0.00044 0.00001 0.00268 0.00269 2.03203 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.10959 -0.00027 0.00024 -0.00559 -0.00535 -1.11494 D3 1.02252 -0.00005 0.00011 -0.00156 -0.00145 1.02107 D4 1.10959 0.00027 -0.00024 0.00559 0.00535 1.11494 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.00948 0.00022 -0.00013 0.00403 0.00390 -1.00558 D7 -1.02252 0.00005 -0.00011 0.00156 0.00145 -1.02107 D8 1.00948 -0.00022 0.00013 -0.00403 -0.00390 1.00558 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 2.01240 0.00010 -0.00022 0.01752 0.01731 2.02971 D11 -1.10797 0.00005 -0.00028 0.01436 0.01408 -1.09389 D12 -2.17055 0.00034 -0.00029 0.02042 0.02013 -2.15042 D13 0.99226 0.00029 -0.00035 0.01726 0.01691 1.00917 D14 -0.11796 -0.00005 -0.00001 0.01401 0.01400 -0.10396 D15 3.04485 -0.00010 -0.00007 0.01086 0.01078 3.05562 D16 -2.01240 -0.00010 0.00022 -0.01752 -0.01731 -2.02971 D17 1.10797 -0.00005 0.00028 -0.01436 -0.01408 1.09389 D18 2.17055 -0.00034 0.00029 -0.02042 -0.02013 2.15042 D19 -0.99226 -0.00029 0.00035 -0.01726 -0.01691 -1.00917 D20 0.11796 0.00005 0.00001 -0.01401 -0.01400 0.10396 D21 -3.04485 0.00010 0.00007 -0.01086 -0.01078 -3.05562 D22 -3.12267 -0.00017 -0.00006 -0.00587 -0.00593 -3.12860 D23 0.02235 -0.00008 -0.00007 -0.00303 -0.00309 0.01926 D24 -0.00307 -0.00010 0.00000 -0.00249 -0.00250 -0.00556 D25 -3.14123 -0.00001 -0.00001 0.00035 0.00034 -3.14089 D26 3.12267 0.00017 0.00006 0.00587 0.00593 3.12860 D27 -0.02235 0.00008 0.00007 0.00303 0.00309 -0.01926 D28 0.00307 0.00010 0.00000 0.00249 0.00250 0.00556 D29 3.14123 0.00001 0.00001 -0.00035 -0.00034 3.14089 Item Value Threshold Converged? Maximum Force 0.001973 0.000450 NO RMS Force 0.000580 0.000300 NO Maximum Displacement 0.025356 0.001800 NO RMS Displacement 0.008800 0.001200 NO Predicted change in Energy=-5.046777D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.553856 0.170879 -0.514518 2 6 0 0.553856 -0.170879 0.514518 3 1 0 -0.225466 -0.184807 -1.501398 4 1 0 -0.662723 1.260768 -0.588824 5 1 0 0.225466 0.184807 1.501398 6 1 0 0.662723 -1.260768 0.588824 7 6 0 -1.878209 -0.450593 -0.161311 8 6 0 -2.987672 0.224105 0.142645 9 1 0 -1.899186 -1.542251 -0.144671 10 1 0 -3.914914 -0.280945 0.401888 11 1 0 -3.013531 1.312600 0.138472 12 6 0 1.878209 0.450593 0.161311 13 6 0 2.987672 -0.224105 -0.142645 14 1 0 1.899186 1.542251 0.144671 15 1 0 3.914914 0.280945 -0.401888 16 1 0 3.013531 -1.312600 -0.138472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550077 0.000000 3 H 1.099220 2.161354 0.000000 4 H 1.097830 2.178771 1.764560 0.000000 5 H 2.161354 1.099220 3.058878 2.513085 0.000000 6 H 2.178771 1.097830 2.513085 3.082500 1.764560 7 C 1.504956 2.539670 2.144303 2.142178 2.755681 8 C 2.521538 3.582837 3.240350 2.648604 3.488841 9 H 2.209415 2.886625 2.546508 3.095646 3.194748 10 H 3.512926 4.471544 4.152561 3.732978 4.309128 11 H 2.789252 3.881800 3.564367 2.461289 3.690608 12 C 2.539670 1.504956 2.755681 2.770455 2.144303 13 C 3.582837 2.521538 3.488841 3.966020 3.240350 14 H 2.886625 2.209415 3.194748 2.679669 2.546508 15 H 4.471544 3.512926 4.309128 4.685057 4.152561 16 H 3.881800 2.789252 3.690608 4.509977 3.564367 6 7 8 9 10 6 H 0.000000 7 C 2.770455 0.000000 8 C 3.966020 1.333610 0.000000 9 H 2.679669 1.091986 2.094604 0.000000 10 H 4.685057 2.119939 1.087225 2.439831 0.000000 11 H 4.509977 2.118414 1.088810 3.077679 1.849666 12 C 2.142178 3.876453 4.871185 4.281794 5.844082 13 C 2.648604 4.871185 5.998918 5.061511 6.924264 14 H 3.095646 4.281794 5.061511 4.901581 6.098685 15 H 3.732978 5.844082 6.924264 6.098685 7.891006 16 H 2.461289 4.967162 6.201204 4.918086 7.025643 11 12 13 14 15 11 H 0.000000 12 C 4.967162 0.000000 13 C 6.201204 1.333610 0.000000 14 H 4.918086 1.091986 2.094604 0.000000 15 H 7.025643 2.119939 1.087225 2.439831 0.000000 16 H 6.579807 2.118414 1.088810 3.077679 1.849666 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 -0.553856 0.170879 -0.514518 2 6 0 0.553856 -0.170879 0.514518 3 1 0 -0.225466 -0.184807 -1.501398 4 1 0 -0.662723 1.260768 -0.588824 5 1 0 0.225466 0.184807 1.501398 6 1 0 0.662723 -1.260768 0.588824 7 6 0 -1.878209 -0.450593 -0.161311 8 6 0 -2.987672 0.224105 0.142645 9 1 0 -1.899186 -1.542251 -0.144671 10 1 0 -3.914914 -0.280945 0.401888 11 1 0 -3.013531 1.312600 0.138472 12 6 0 1.878209 0.450593 0.161311 13 6 0 2.987672 -0.224105 -0.142645 14 1 0 1.899186 1.542251 0.144671 15 1 0 3.914914 0.280945 -0.401888 16 1 0 3.013531 -1.312600 -0.138472 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0020213 1.3411468 1.3222925 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 211.5721816664 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 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) = -234.611679032 A.U. after 9 cycles Convg = 0.7341D-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 -0.000130703 -0.000546161 0.000948334 2 6 0.000130703 0.000546161 -0.000948334 3 1 -0.000044988 0.000183485 -0.000192925 4 1 0.000020705 -0.000014249 -0.000094337 5 1 0.000044988 -0.000183485 0.000192925 6 1 -0.000020705 0.000014249 0.000094337 7 6 0.000292325 0.000293048 -0.000187709 8 6 -0.000276754 -0.000057856 -0.000122429 9 1 -0.000114586 0.000135042 0.000178932 10 1 0.000230297 0.000049435 -0.000101622 11 1 0.000071507 -0.000188951 0.000048838 12 6 -0.000292325 -0.000293048 0.000187709 13 6 0.000276754 0.000057856 0.000122429 14 1 0.000114586 -0.000135042 -0.000178932 15 1 -0.000230297 -0.000049435 0.000101622 16 1 -0.000071507 0.000188951 -0.000048838 ------------------------------------------------------------------- Cartesian Forces: Max 0.000948334 RMS 0.000271649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000395051 RMS 0.000140220 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= -6.67D-05 DEPred=-5.05D-05 R= 1.32D+00 SS= 1.41D+00 RLast= 5.93D-02 DXNew= 5.6661D-01 1.7780D-01 Trust test= 1.32D+00 RLast= 5.93D-02 DXMaxT set to 3.37D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00473 0.00648 0.01703 0.01707 Eigenvalues --- 0.03148 0.03198 0.03198 0.03221 0.04059 Eigenvalues --- 0.04059 0.04990 0.05405 0.09179 0.09291 Eigenvalues --- 0.12813 0.12878 0.15551 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16031 0.21304 0.21948 Eigenvalues --- 0.22000 0.22038 0.27215 0.31459 0.31829 Eigenvalues --- 0.35051 0.35327 0.35425 0.35479 0.36367 Eigenvalues --- 0.36430 0.36648 0.36712 0.36807 0.37319 Eigenvalues --- 0.62903 0.68166 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.62982355D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.50337 -0.50337 Iteration 1 RMS(Cart)= 0.01135338 RMS(Int)= 0.00004577 Iteration 2 RMS(Cart)= 0.00006456 RMS(Int)= 0.00000278 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000278 ClnCor: largest displacement from symmetrization is 5.05D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92922 -0.00040 -0.00273 -0.00026 -0.00299 2.92623 R2 2.07722 0.00010 0.00105 -0.00003 0.00101 2.07824 R3 2.07460 -0.00001 0.00085 -0.00038 0.00047 2.07507 R4 2.84395 -0.00031 -0.00291 0.00052 -0.00239 2.84156 R5 2.07722 0.00010 0.00105 -0.00003 0.00101 2.07824 R6 2.07460 -0.00001 0.00085 -0.00038 0.00047 2.07507 R7 2.84395 -0.00031 -0.00291 0.00052 -0.00239 2.84156 R8 2.52016 -0.00016 -0.00119 0.00086 -0.00033 2.51982 R9 2.06355 -0.00013 0.00029 -0.00043 -0.00013 2.06342 R10 2.05456 -0.00024 -0.00042 -0.00040 -0.00082 2.05374 R11 2.05755 -0.00019 -0.00013 -0.00039 -0.00052 2.05703 R12 2.52016 -0.00016 -0.00119 0.00086 -0.00033 2.51982 R13 2.06355 -0.00013 0.00029 -0.00043 -0.00013 2.06342 R14 2.05456 -0.00024 -0.00042 -0.00040 -0.00082 2.05374 R15 2.05755 -0.00019 -0.00013 -0.00039 -0.00052 2.05703 A1 1.88723 -0.00004 0.00061 -0.00016 0.00045 1.88768 A2 1.91206 -0.00003 0.00012 0.00040 0.00052 1.91258 A3 1.96276 0.00033 0.00152 0.00215 0.00366 1.96643 A4 1.86513 -0.00006 -0.00260 -0.00136 -0.00397 1.86116 A5 1.91770 -0.00010 -0.00052 -0.00013 -0.00065 1.91705 A6 1.91621 -0.00012 0.00066 -0.00106 -0.00041 1.91580 A7 1.88723 -0.00004 0.00061 -0.00016 0.00045 1.88768 A8 1.91206 -0.00003 0.00012 0.00040 0.00052 1.91258 A9 1.96276 0.00033 0.00152 0.00215 0.00366 1.96643 A10 1.86513 -0.00006 -0.00260 -0.00136 -0.00397 1.86116 A11 1.91770 -0.00010 -0.00052 -0.00013 -0.00065 1.91705 A12 1.91621 -0.00012 0.00066 -0.00106 -0.00041 1.91580 A13 2.18543 0.00015 0.00005 0.00107 0.00112 2.18655 A14 2.01896 0.00009 0.00237 -0.00061 0.00176 2.02071 A15 2.07866 -0.00024 -0.00239 -0.00045 -0.00285 2.07581 A16 2.12803 -0.00006 -0.00054 -0.00019 -0.00073 2.12730 A17 2.12311 -0.00002 -0.00082 0.00036 -0.00046 2.12265 A18 2.03203 0.00008 0.00135 -0.00016 0.00120 2.03323 A19 2.18543 0.00015 0.00005 0.00107 0.00112 2.18655 A20 2.01896 0.00009 0.00237 -0.00061 0.00176 2.02071 A21 2.07866 -0.00024 -0.00239 -0.00045 -0.00285 2.07581 A22 2.12803 -0.00006 -0.00054 -0.00019 -0.00073 2.12730 A23 2.12311 -0.00002 -0.00082 0.00036 -0.00046 2.12265 A24 2.03203 0.00008 0.00135 -0.00016 0.00120 2.03323 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.11494 -0.00011 -0.00269 -0.00150 -0.00419 -1.11914 D3 1.02107 -0.00006 -0.00073 -0.00110 -0.00183 1.01924 D4 1.11494 0.00011 0.00269 0.00150 0.00419 1.11914 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.00558 0.00006 0.00196 0.00039 0.00236 -1.00322 D7 -1.02107 0.00006 0.00073 0.00110 0.00183 -1.01924 D8 1.00558 -0.00006 -0.00196 -0.00039 -0.00236 1.00322 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 2.02971 0.00009 0.00871 0.01264 0.02136 2.05107 D11 -1.09389 0.00007 0.00709 0.01238 0.01947 -1.07442 D12 -2.15042 0.00019 0.01013 0.01378 0.02391 -2.12650 D13 1.00917 0.00017 0.00851 0.01351 0.02202 1.03119 D14 -0.10396 -0.00002 0.00705 0.01141 0.01846 -0.08550 D15 3.05562 -0.00003 0.00542 0.01115 0.01657 3.07220 D16 -2.02971 -0.00009 -0.00871 -0.01264 -0.02136 -2.05107 D17 1.09389 -0.00007 -0.00709 -0.01238 -0.01947 1.07442 D18 2.15042 -0.00019 -0.01013 -0.01378 -0.02391 2.12650 D19 -1.00917 -0.00017 -0.00851 -0.01351 -0.02202 -1.03119 D20 0.10396 0.00002 -0.00705 -0.01141 -0.01846 0.08550 D21 -3.05562 0.00003 -0.00542 -0.01115 -0.01657 -3.07220 D22 -3.12860 -0.00004 -0.00298 0.00009 -0.00289 -3.13149 D23 0.01926 -0.00007 -0.00156 -0.00232 -0.00387 0.01539 D24 -0.00556 -0.00002 -0.00126 0.00036 -0.00090 -0.00646 D25 -3.14089 -0.00005 0.00017 -0.00205 -0.00188 3.14041 D26 3.12860 0.00004 0.00298 -0.00009 0.00289 3.13149 D27 -0.01926 0.00007 0.00156 0.00232 0.00387 -0.01539 D28 0.00556 0.00002 0.00126 -0.00036 0.00090 0.00646 D29 3.14089 0.00005 -0.00017 0.00205 0.00188 -3.14041 Item Value Threshold Converged? Maximum Force 0.000395 0.000450 YES RMS Force 0.000140 0.000300 YES Maximum Displacement 0.031096 0.001800 NO RMS Displacement 0.011346 0.001200 NO Predicted change in Energy=-1.634444D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.557338 0.174402 -0.508348 2 6 0 0.557338 -0.174402 0.508348 3 1 0 -0.235870 -0.171717 -1.501486 4 1 0 -0.666086 1.265015 -0.575512 5 1 0 0.235870 0.171717 1.501486 6 1 0 0.666086 -1.265015 0.575512 7 6 0 -1.879786 -0.447699 -0.154509 8 6 0 -2.993450 0.224669 0.138270 9 1 0 -1.899271 -1.539124 -0.128215 10 1 0 -3.919360 -0.282680 0.395969 11 1 0 -3.022899 1.312742 0.126607 12 6 0 1.879786 0.447699 0.154509 13 6 0 2.993450 -0.224669 -0.138270 14 1 0 1.899271 1.539124 0.128215 15 1 0 3.919360 0.282680 -0.395969 16 1 0 3.022899 -1.312742 -0.126607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548495 0.000000 3 H 1.099756 2.160698 0.000000 4 H 1.098078 2.177944 1.762587 0.000000 5 H 2.160698 1.099756 3.059137 2.514506 0.000000 6 H 2.177944 1.098078 2.514506 3.082303 1.762587 7 C 1.503689 2.540402 2.143123 2.140957 2.757171 8 C 2.520969 3.592257 3.232672 2.647343 3.505662 9 H 2.209401 2.881424 2.553933 3.095805 3.184608 10 H 3.511396 4.479416 4.144966 3.731343 4.323722 11 H 2.788903 3.895564 3.552722 2.459637 3.716423 12 C 2.540402 1.503689 2.757171 2.771715 2.143123 13 C 3.592257 2.520969 3.505662 3.975242 3.232672 14 H 2.881424 2.209401 3.184608 2.674215 2.553933 15 H 4.479416 3.511396 4.323722 4.692924 4.144966 16 H 3.895564 2.788903 3.716423 4.522716 3.552722 6 7 8 9 10 6 H 0.000000 7 C 2.771715 0.000000 8 C 3.975242 1.333433 0.000000 9 H 2.674215 1.091916 2.092656 0.000000 10 H 4.692924 2.118989 1.086793 2.436017 0.000000 11 H 4.522716 2.117755 1.088534 3.075811 1.849748 12 C 2.140957 3.877062 4.878364 4.278863 5.849944 13 C 2.647343 4.878364 6.010104 5.066222 6.933665 14 H 3.095805 4.278863 5.066222 4.895945 6.103042 15 H 3.731343 5.849944 6.933665 6.103042 7.898881 16 H 2.459637 4.978494 6.215323 4.927373 7.037689 11 12 13 14 15 11 H 0.000000 12 C 4.978494 0.000000 13 C 6.215323 1.333433 0.000000 14 H 4.927373 1.091916 2.092656 0.000000 15 H 7.037689 2.118989 1.086793 2.436017 0.000000 16 H 6.596132 2.117755 1.088534 3.075811 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 -0.557338 0.174402 -0.508348 2 6 0 0.557338 -0.174402 0.508348 3 1 0 -0.235870 -0.171717 -1.501486 4 1 0 -0.666086 1.265015 -0.575512 5 1 0 0.235870 0.171717 1.501486 6 1 0 0.666086 -1.265015 0.575512 7 6 0 -1.879786 -0.447699 -0.154509 8 6 0 -2.993450 0.224669 0.138270 9 1 0 -1.899271 -1.539124 -0.128215 10 1 0 -3.919360 -0.282680 0.395969 11 1 0 -3.022899 1.312742 0.126607 12 6 0 1.879786 0.447699 0.154509 13 6 0 2.993450 -0.224669 -0.138270 14 1 0 1.899271 1.539124 0.128215 15 1 0 3.919360 0.282680 -0.395969 16 1 0 3.022899 -1.312742 -0.126607 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1654643 1.3376858 1.3180133 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 211.5524615679 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 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) = -234.611698240 A.U. after 9 cycles Convg = 0.6225D-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 0.000325282 0.000219378 -0.000247341 2 6 -0.000325282 -0.000219378 0.000247341 3 1 -0.000065483 0.000003109 0.000045660 4 1 -0.000021886 -0.000065136 0.000080749 5 1 0.000065483 -0.000003109 -0.000045660 6 1 0.000021886 0.000065136 -0.000080749 7 6 -0.000189208 -0.000244620 0.000140317 8 6 -0.000033353 0.000151216 -0.000069839 9 1 0.000113144 0.000028879 0.000013523 10 1 -0.000038419 -0.000000860 -0.000021974 11 1 -0.000048579 -0.000000683 0.000030924 12 6 0.000189208 0.000244620 -0.000140317 13 6 0.000033353 -0.000151216 0.000069839 14 1 -0.000113144 -0.000028879 -0.000013523 15 1 0.000038419 0.000000860 0.000021974 16 1 0.000048579 0.000000683 -0.000030924 ------------------------------------------------------------------- Cartesian Forces: Max 0.000325282 RMS 0.000128455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000226928 RMS 0.000063428 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= -1.92D-05 DEPred=-1.63D-05 R= 1.18D+00 SS= 1.41D+00 RLast= 7.24D-02 DXNew= 5.6661D-01 2.1712D-01 Trust test= 1.18D+00 RLast= 7.24D-02 DXMaxT set to 3.37D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00322 0.00648 0.01693 0.01703 Eigenvalues --- 0.03129 0.03198 0.03198 0.03224 0.04028 Eigenvalues --- 0.04031 0.05394 0.05427 0.09194 0.09333 Eigenvalues --- 0.12841 0.12906 0.15939 0.15999 0.16000 Eigenvalues --- 0.16000 0.16003 0.16893 0.21795 0.21943 Eigenvalues --- 0.22000 0.22045 0.27240 0.31459 0.33662 Eigenvalues --- 0.35279 0.35327 0.35425 0.35815 0.36367 Eigenvalues --- 0.36523 0.36648 0.36752 0.36807 0.37486 Eigenvalues --- 0.62903 0.69588 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-6.88315354D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.36178 -0.48220 0.12042 Iteration 1 RMS(Cart)= 0.00607584 RMS(Int)= 0.00001234 Iteration 2 RMS(Cart)= 0.00001821 RMS(Int)= 0.00000048 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000048 ClnCor: largest displacement from symmetrization is 7.21D-09 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92623 0.00000 -0.00043 -0.00036 -0.00079 2.92544 R2 2.07824 -0.00006 0.00012 -0.00003 0.00008 2.07832 R3 2.07507 -0.00007 -0.00003 0.00000 -0.00003 2.07503 R4 2.84156 0.00023 -0.00017 0.00037 0.00020 2.84176 R5 2.07824 -0.00006 0.00012 -0.00003 0.00008 2.07832 R6 2.07507 -0.00007 -0.00003 0.00000 -0.00003 2.07503 R7 2.84156 0.00023 -0.00017 0.00037 0.00020 2.84176 R8 2.51982 0.00016 0.00016 -0.00003 0.00013 2.51996 R9 2.06342 -0.00003 -0.00012 0.00009 -0.00003 2.06339 R10 2.05374 0.00003 -0.00020 0.00018 -0.00002 2.05373 R11 2.05703 0.00000 -0.00016 0.00012 -0.00004 2.05699 R12 2.51982 0.00016 0.00016 -0.00003 0.00013 2.51996 R13 2.06342 -0.00003 -0.00012 0.00009 -0.00003 2.06339 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 1.88768 0.00003 0.00002 0.00039 0.00041 1.88809 A2 1.91258 0.00002 0.00016 0.00012 0.00028 1.91287 A3 1.96643 -0.00004 0.00096 -0.00075 0.00021 1.96664 A4 1.86116 0.00002 -0.00081 0.00068 -0.00014 1.86102 A5 1.91705 -0.00002 -0.00011 -0.00045 -0.00056 1.91648 A6 1.91580 -0.00001 -0.00031 0.00008 -0.00022 1.91558 A7 1.88768 0.00003 0.00002 0.00039 0.00041 1.88809 A8 1.91258 0.00002 0.00016 0.00012 0.00028 1.91287 A9 1.96643 -0.00004 0.00096 -0.00075 0.00021 1.96664 A10 1.86116 0.00002 -0.00081 0.00068 -0.00014 1.86102 A11 1.91705 -0.00002 -0.00011 -0.00045 -0.00056 1.91648 A12 1.91580 -0.00001 -0.00031 0.00008 -0.00022 1.91558 A13 2.18655 0.00000 0.00039 -0.00028 0.00011 2.18667 A14 2.02071 -0.00011 0.00007 -0.00035 -0.00028 2.02043 A15 2.07581 0.00011 -0.00046 0.00066 0.00020 2.07601 A16 2.12730 -0.00002 -0.00014 -0.00018 -0.00032 2.12698 A17 2.12265 0.00007 0.00003 0.00032 0.00035 2.12300 A18 2.03323 -0.00005 0.00011 -0.00015 -0.00004 2.03319 A19 2.18655 0.00000 0.00039 -0.00028 0.00011 2.18667 A20 2.02071 -0.00011 0.00007 -0.00035 -0.00028 2.02043 A21 2.07581 0.00011 -0.00046 0.00066 0.00020 2.07601 A22 2.12730 -0.00002 -0.00014 -0.00018 -0.00032 2.12698 A23 2.12265 0.00007 0.00003 0.00032 0.00035 2.12300 A24 2.03323 -0.00005 0.00011 -0.00015 -0.00004 2.03319 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.11914 0.00005 -0.00087 0.00109 0.00022 -1.11892 D3 1.01924 0.00003 -0.00049 0.00077 0.00028 1.01952 D4 1.11914 -0.00005 0.00087 -0.00109 -0.00022 1.11892 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.00322 -0.00002 0.00038 -0.00032 0.00007 -1.00315 D7 -1.01924 -0.00003 0.00049 -0.00077 -0.00028 -1.01952 D8 1.00322 0.00002 -0.00038 0.00032 -0.00007 1.00315 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 2.05107 0.00005 0.00564 0.00630 0.01194 2.06301 D11 -1.07442 0.00002 0.00535 0.00436 0.00970 -1.06472 D12 -2.12650 0.00004 0.00623 0.00599 0.01221 -2.11429 D13 1.03119 0.00002 0.00593 0.00405 0.00998 1.04116 D14 -0.08550 0.00005 0.00499 0.00659 0.01159 -0.07391 D15 3.07220 0.00003 0.00470 0.00465 0.00935 3.08155 D16 -2.05107 -0.00005 -0.00564 -0.00630 -0.01194 -2.06301 D17 1.07442 -0.00002 -0.00535 -0.00436 -0.00970 1.06472 D18 2.12650 -0.00004 -0.00623 -0.00599 -0.01221 2.11429 D19 -1.03119 -0.00002 -0.00593 -0.00405 -0.00998 -1.04116 D20 0.08550 -0.00005 -0.00499 -0.00659 -0.01159 0.07391 D21 -3.07220 -0.00003 -0.00470 -0.00465 -0.00935 -3.08155 D22 -3.13149 -0.00003 -0.00033 -0.00232 -0.00265 -3.13414 D23 0.01539 -0.00003 -0.00103 -0.00113 -0.00216 0.01322 D24 -0.00646 -0.00001 -0.00002 -0.00033 -0.00036 -0.00682 D25 3.14041 0.00000 -0.00072 0.00086 0.00014 3.14055 D26 3.13149 0.00003 0.00033 0.00232 0.00265 3.13414 D27 -0.01539 0.00003 0.00103 0.00113 0.00216 -0.01322 D28 0.00646 0.00001 0.00002 0.00033 0.00036 0.00682 D29 -3.14041 0.00000 0.00072 -0.00086 -0.00014 -3.14055 Item Value Threshold Converged? Maximum Force 0.000227 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.016028 0.001800 NO RMS Displacement 0.006074 0.001200 NO Predicted change in Energy=-2.433178D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.558782 0.176780 -0.505614 2 6 0 0.558782 -0.176780 0.505614 3 1 0 -0.241199 -0.165222 -1.501473 4 1 0 -0.667520 1.267667 -0.567904 5 1 0 0.241199 0.165222 1.501473 6 1 0 0.667520 -1.267667 0.567904 7 6 0 -1.880523 -0.446294 -0.150407 8 6 0 -2.996419 0.225136 0.136280 9 1 0 -1.897765 -1.537625 -0.119734 10 1 0 -3.922035 -0.283258 0.392936 11 1 0 -3.028343 1.313058 0.120026 12 6 0 1.880523 0.446294 0.150407 13 6 0 2.996419 -0.225136 -0.136280 14 1 0 1.897765 1.537625 0.119734 15 1 0 3.922035 0.283258 -0.392936 16 1 0 3.028343 -1.313058 -0.120026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548075 0.000000 3 H 1.099800 2.160672 0.000000 4 H 1.098061 2.177771 1.762519 0.000000 5 H 2.160672 1.099800 3.059344 2.514652 0.000000 6 H 2.177771 1.098061 2.514652 3.082257 1.762519 7 C 1.503793 2.540317 2.142840 2.140875 2.757601 8 C 2.521198 3.596860 3.228909 2.646983 3.514188 9 H 2.209291 2.877079 2.556736 3.095808 3.178548 10 H 3.511481 4.483498 4.141409 3.731012 4.331571 11 H 2.789495 3.903301 3.547216 2.459429 3.730392 12 C 2.540317 1.503793 2.757601 2.771849 2.142840 13 C 3.596860 2.521198 3.514188 3.979850 3.228909 14 H 2.877079 2.209291 3.178548 2.669533 2.556736 15 H 4.483498 3.511481 4.331571 4.697199 4.141409 16 H 3.903301 2.789495 3.730392 4.529916 3.547216 6 7 8 9 10 6 H 0.000000 7 C 2.771849 0.000000 8 C 3.979850 1.333503 0.000000 9 H 2.669533 1.091898 2.092824 0.000000 10 H 4.697199 2.118861 1.086785 2.435967 0.000000 11 H 4.529916 2.118005 1.088512 3.076051 1.849700 12 C 2.140875 3.877199 4.881975 4.276023 5.853268 13 C 2.646983 4.881975 6.015908 5.067143 6.938908 14 H 3.095808 4.276023 5.067143 4.890864 6.104123 15 H 3.731012 5.853268 6.938908 6.104123 7.903667 16 H 2.459429 4.984894 6.223302 4.931223 7.044953 11 12 13 14 15 11 H 0.000000 12 C 4.984894 0.000000 13 C 6.223302 1.333503 0.000000 14 H 4.931223 1.091898 2.092824 0.000000 15 H 7.044953 2.118861 1.086785 2.435967 0.000000 16 H 6.605872 2.118005 1.088512 3.076051 1.849700 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 -0.558782 0.176780 -0.505614 2 6 0 0.558782 -0.176780 0.505614 3 1 0 -0.241199 -0.165222 -1.501473 4 1 0 -0.667520 1.267667 -0.567904 5 1 0 0.241199 0.165222 1.501473 6 1 0 0.667520 -1.267667 0.567904 7 6 0 -1.880523 -0.446294 -0.150407 8 6 0 -2.996419 0.225136 0.136280 9 1 0 -1.897765 -1.537625 -0.119734 10 1 0 -3.922035 -0.283258 0.392936 11 1 0 -3.028343 1.313058 0.120026 12 6 0 1.880523 0.446294 0.150407 13 6 0 2.996419 -0.225136 -0.136280 14 1 0 1.897765 1.537625 0.119734 15 1 0 3.922035 0.283258 -0.392936 16 1 0 3.028343 -1.313058 -0.120026 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2392042 1.3359560 1.3158027 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 211.5195006002 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 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) = -234.611701870 A.U. after 8 cycles Convg = 0.4950D-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 0.000185270 0.000186092 -0.000221238 2 6 -0.000185270 -0.000186092 0.000221238 3 1 -0.000033391 -0.000013983 0.000053200 4 1 -0.000015820 -0.000050533 0.000058767 5 1 0.000033391 0.000013983 -0.000053200 6 1 0.000015820 0.000050533 -0.000058767 7 6 -0.000228136 -0.000128890 0.000047769 8 6 0.000030884 0.000046450 -0.000066270 9 1 0.000081671 0.000015221 0.000003978 10 1 -0.000042870 0.000005963 0.000021605 11 1 -0.000025181 0.000005041 0.000021371 12 6 0.000228136 0.000128890 -0.000047769 13 6 -0.000030884 -0.000046450 0.000066270 14 1 -0.000081671 -0.000015221 -0.000003978 15 1 0.000042870 -0.000005963 -0.000021605 16 1 0.000025181 -0.000005041 -0.000021371 ------------------------------------------------------------------- Cartesian Forces: Max 0.000228136 RMS 0.000095113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000196208 RMS 0.000046392 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= -3.63D-06 DEPred=-2.43D-06 R= 1.49D+00 SS= 1.41D+00 RLast= 3.80D-02 DXNew= 5.6661D-01 1.1388D-01 Trust test= 1.49D+00 RLast= 3.80D-02 DXMaxT set to 3.37D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00228 0.00230 0.00648 0.01704 0.01750 Eigenvalues --- 0.03143 0.03198 0.03198 0.03299 0.04026 Eigenvalues --- 0.04028 0.05339 0.05392 0.09194 0.09337 Eigenvalues --- 0.12843 0.12903 0.15977 0.15999 0.16000 Eigenvalues --- 0.16000 0.16023 0.16181 0.21776 0.21943 Eigenvalues --- 0.22000 0.22076 0.27571 0.31459 0.32539 Eigenvalues --- 0.35113 0.35327 0.35425 0.35453 0.36367 Eigenvalues --- 0.36417 0.36648 0.36707 0.36807 0.37802 Eigenvalues --- 0.62903 0.68506 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-3.24955832D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.50338 -0.45335 -0.15948 0.10945 Iteration 1 RMS(Cart)= 0.00306953 RMS(Int)= 0.00000338 Iteration 2 RMS(Cart)= 0.00000440 RMS(Int)= 0.00000077 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000077 ClnCor: largest displacement from symmetrization is 1.77D-08 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92544 0.00009 0.00005 0.00009 0.00013 2.92557 R2 2.07832 -0.00005 -0.00014 -0.00001 -0.00015 2.07817 R3 2.07503 -0.00005 -0.00018 0.00000 -0.00018 2.07486 R4 2.84176 0.00020 0.00061 0.00013 0.00075 2.84250 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 2.84176 0.00020 0.00061 0.00013 0.00075 2.84250 R8 2.51996 0.00006 0.00031 -0.00028 0.00003 2.51998 R9 2.06339 -0.00002 -0.00009 0.00003 -0.00006 2.06333 R10 2.05373 0.00004 0.00004 0.00007 0.00012 2.05384 R11 2.05699 0.00000 -0.00002 0.00001 -0.00001 2.05698 R12 2.51996 0.00006 0.00031 -0.00028 0.00003 2.51998 R13 2.06339 -0.00002 -0.00009 0.00003 -0.00006 2.06333 R14 2.05373 0.00004 0.00004 0.00007 0.00012 2.05384 R15 2.05699 0.00000 -0.00002 0.00001 -0.00001 2.05698 A1 1.88809 0.00000 0.00010 0.00008 0.00018 1.88827 A2 1.91287 0.00000 0.00014 -0.00003 0.00011 1.91298 A3 1.96664 -0.00001 -0.00004 -0.00010 -0.00014 1.96650 A4 1.86102 0.00003 0.00030 0.00025 0.00055 1.86157 A5 1.91648 -0.00001 -0.00020 -0.00024 -0.00044 1.91605 A6 1.91558 -0.00001 -0.00028 0.00006 -0.00022 1.91536 A7 1.88809 0.00000 0.00010 0.00008 0.00018 1.88827 A8 1.91287 0.00000 0.00014 -0.00003 0.00011 1.91298 A9 1.96664 -0.00001 -0.00004 -0.00010 -0.00014 1.96650 A10 1.86102 0.00003 0.00030 0.00025 0.00055 1.86157 A11 1.91648 -0.00001 -0.00020 -0.00024 -0.00044 1.91605 A12 1.91558 -0.00001 -0.00028 0.00006 -0.00022 1.91536 A13 2.18667 0.00000 0.00010 -0.00010 0.00000 2.18667 A14 2.02043 -0.00008 -0.00057 -0.00004 -0.00061 2.01982 A15 2.07601 0.00008 0.00048 0.00013 0.00061 2.07662 A16 2.12698 0.00002 -0.00008 0.00013 0.00006 2.12704 A17 2.12300 0.00002 0.00033 -0.00011 0.00022 2.12322 A18 2.03319 -0.00004 -0.00025 -0.00002 -0.00027 2.03292 A19 2.18667 0.00000 0.00010 -0.00010 0.00000 2.18667 A20 2.02043 -0.00008 -0.00057 -0.00004 -0.00061 2.01982 A21 2.07601 0.00008 0.00048 0.00013 0.00061 2.07662 A22 2.12698 0.00002 -0.00008 0.00013 0.00006 2.12704 A23 2.12300 0.00002 0.00033 -0.00011 0.00022 2.12322 A24 2.03319 -0.00004 -0.00025 -0.00002 -0.00027 2.03292 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.11892 0.00004 0.00049 0.00033 0.00081 -1.11810 D3 1.01952 0.00002 0.00021 0.00031 0.00052 1.02004 D4 1.11892 -0.00004 -0.00049 -0.00033 -0.00081 1.11810 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.00315 -0.00002 -0.00028 -0.00002 -0.00029 -1.00345 D7 -1.01952 -0.00002 -0.00021 -0.00031 -0.00052 -1.02004 D8 1.00315 0.00002 0.00028 0.00002 0.00029 1.00345 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 2.06301 0.00001 0.00518 0.00051 0.00569 2.06870 D11 -1.06472 0.00002 0.00432 0.00141 0.00573 -1.05899 D12 -2.11429 0.00000 0.00514 0.00038 0.00552 -2.10878 D13 1.04116 0.00001 0.00427 0.00128 0.00555 1.04672 D14 -0.07391 0.00002 0.00522 0.00058 0.00580 -0.06811 D15 3.08155 0.00003 0.00436 0.00148 0.00584 3.08738 D16 -2.06301 -0.00001 -0.00518 -0.00051 -0.00569 -2.06870 D17 1.06472 -0.00002 -0.00432 -0.00141 -0.00573 1.05899 D18 2.11429 0.00000 -0.00514 -0.00038 -0.00552 2.10878 D19 -1.04116 -0.00001 -0.00427 -0.00128 -0.00555 -1.04672 D20 0.07391 -0.00002 -0.00522 -0.00058 -0.00580 0.06811 D21 -3.08155 -0.00003 -0.00436 -0.00148 -0.00584 -3.08738 D22 -3.13414 0.00002 -0.00083 0.00099 0.00016 -3.13398 D23 0.01322 -0.00001 -0.00094 0.00018 -0.00076 0.01246 D24 -0.00682 0.00001 0.00005 0.00006 0.00011 -0.00671 D25 3.14055 -0.00002 -0.00006 -0.00075 -0.00081 3.13974 D26 3.13414 -0.00002 0.00083 -0.00099 -0.00016 3.13398 D27 -0.01322 0.00001 0.00094 -0.00018 0.00076 -0.01246 D28 0.00682 -0.00001 -0.00005 -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 0.000196 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.008085 0.001800 NO RMS Displacement 0.003069 0.001200 NO Predicted change in Energy=-7.486179D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.559389 0.178171 -0.504508 2 6 0 0.559389 -0.178171 0.504508 3 1 0 -0.243589 -0.161935 -1.501496 4 1 0 -0.668153 1.269122 -0.563903 5 1 0 0.243589 0.161935 1.501496 6 1 0 0.668153 -1.269122 0.563903 7 6 0 -1.881133 -0.445601 -0.148863 8 6 0 -2.998069 0.225346 0.134955 9 1 0 -1.896536 -1.536848 -0.115455 10 1 0 -3.923412 -0.283373 0.392205 11 1 0 -3.031230 1.313192 0.116541 12 6 0 1.881133 0.445601 0.148863 13 6 0 2.998069 -0.225346 -0.134955 14 1 0 1.896536 1.536848 0.115455 15 1 0 3.923412 0.283373 -0.392205 16 1 0 3.031230 -1.313192 -0.116541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548146 0.000000 3 H 1.099721 2.160807 0.000000 4 H 1.097967 2.177847 1.762742 0.000000 5 H 2.160807 1.099721 3.059444 2.514560 0.000000 6 H 2.177847 1.097967 2.514560 3.082263 1.762742 7 C 1.504188 2.540582 2.142809 2.140994 2.758120 8 C 2.521566 3.599292 3.227245 2.646957 3.518494 9 H 2.209211 2.874356 2.558071 3.095722 3.174985 10 H 3.511946 4.485442 4.140283 3.731099 4.335058 11 H 2.789977 3.907330 3.544712 2.459488 3.737370 12 C 2.540582 1.504188 2.758120 2.772197 2.142809 13 C 3.599292 2.521566 3.518494 3.982287 3.227245 14 H 2.874356 2.209211 3.174985 2.666614 2.558071 15 H 4.485442 3.511946 4.335058 4.699324 4.140283 16 H 3.907330 2.789977 3.737370 4.533642 3.544712 6 7 8 9 10 6 H 0.000000 7 C 2.772197 0.000000 8 C 3.982287 1.333517 0.000000 9 H 2.666614 1.091866 2.093181 0.000000 10 H 4.699324 2.118957 1.086846 2.436626 0.000000 11 H 4.533642 2.118140 1.088507 3.076374 1.849594 12 C 2.140994 3.877824 4.884190 4.274429 5.855199 13 C 2.646957 4.884190 6.019106 5.067304 6.941769 14 H 3.095722 4.274429 5.067304 4.887567 6.104227 15 H 3.731099 5.855199 6.941769 6.104227 7.906273 16 H 2.459488 4.988494 6.227583 4.932839 7.048858 11 12 13 14 15 11 H 0.000000 12 C 4.988494 0.000000 13 C 6.227583 1.333517 0.000000 14 H 4.932839 1.091866 2.093181 0.000000 15 H 7.048858 2.118957 1.086846 2.436626 0.000000 16 H 6.611025 2.118140 1.088507 3.076374 1.849594 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 -0.559389 0.178171 -0.504508 2 6 0 0.559389 -0.178171 0.504508 3 1 0 -0.243589 -0.161935 -1.501496 4 1 0 -0.668153 1.269122 -0.563903 5 1 0 0.243589 0.161935 1.501496 6 1 0 0.668153 -1.269122 0.563903 7 6 0 -1.881133 -0.445601 -0.148863 8 6 0 -2.998069 0.225346 0.134955 9 1 0 -1.896536 -1.536848 -0.115455 10 1 0 -3.923412 -0.283373 0.392205 11 1 0 -3.031230 1.313192 0.116541 12 6 0 1.881133 0.445601 0.148863 13 6 0 2.998069 -0.225346 -0.134955 14 1 0 1.896536 1.536848 0.115455 15 1 0 3.923412 0.283373 -0.392205 16 1 0 3.031230 -1.313192 -0.116541 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2706070 1.3349202 1.3145448 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 211.4886245801 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 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) = -234.611702721 A.U. after 7 cycles Convg = 0.7710D-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 0.000015456 0.000015801 -0.000035791 2 6 -0.000015456 -0.000015801 0.000035791 3 1 0.000008448 0.000003482 0.000002428 4 1 -0.000001444 -0.000004123 0.000008668 5 1 -0.000008448 -0.000003482 -0.000002428 6 1 0.000001444 0.000004123 -0.000008668 7 6 -0.000021139 0.000005942 0.000027424 8 6 0.000014703 -0.000014213 0.000005765 9 1 0.000008297 -0.000002162 -0.000016244 10 1 -0.000009448 0.000006605 -0.000009453 11 1 -0.000002857 0.000005040 -0.000005276 12 6 0.000021139 -0.000005942 -0.000027424 13 6 -0.000014703 0.000014213 -0.000005765 14 1 -0.000008297 0.000002162 0.000016244 15 1 0.000009448 -0.000006605 0.000009453 16 1 0.000002857 -0.000005040 0.000005276 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035791 RMS 0.000013323 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000015178 RMS 0.000006472 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= -8.51D-07 DEPred=-7.49D-07 R= 1.14D+00 Trust test= 1.14D+00 RLast= 1.99D-02 DXMaxT set to 3.37D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00230 0.00231 0.00648 0.01704 0.01764 Eigenvalues --- 0.03143 0.03198 0.03198 0.03340 0.04028 Eigenvalues --- 0.04033 0.04857 0.05392 0.09221 0.09336 Eigenvalues --- 0.12841 0.12928 0.14624 0.15999 0.16000 Eigenvalues --- 0.16000 0.16006 0.16095 0.21626 0.21944 Eigenvalues --- 0.22000 0.22056 0.27314 0.30110 0.31459 Eigenvalues --- 0.35051 0.35327 0.35416 0.35425 0.36367 Eigenvalues --- 0.36424 0.36648 0.36709 0.36807 0.37863 Eigenvalues --- 0.62903 0.68088 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-8.68604416D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.90506 0.19756 -0.13669 0.03033 0.00374 Iteration 1 RMS(Cart)= 0.00008050 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000012 ClnCor: largest displacement from symmetrization is 1.79D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92557 0.00000 0.00003 0.00000 0.00003 2.92560 R2 2.07817 0.00000 -0.00002 0.00001 -0.00001 2.07816 R3 2.07486 -0.00001 -0.00001 -0.00002 -0.00002 2.07483 R4 2.84250 0.00001 0.00005 0.00002 0.00007 2.84257 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 2.84250 0.00001 0.00005 0.00002 0.00007 2.84257 R8 2.51998 0.00000 0.00003 -0.00004 -0.00001 2.51997 R9 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 R10 2.05384 0.00000 0.00002 0.00000 0.00001 2.05385 R11 2.05698 0.00000 0.00002 0.00000 0.00001 2.05699 R12 2.51998 0.00000 0.00003 -0.00004 -0.00001 2.51997 R13 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 R14 2.05384 0.00000 0.00002 0.00000 0.00001 2.05385 R15 2.05698 0.00000 0.00002 0.00000 0.00001 2.05699 A1 1.88827 0.00000 0.00001 -0.00002 -0.00001 1.88825 A2 1.91298 0.00000 0.00000 -0.00001 -0.00001 1.91297 A3 1.96650 -0.00002 -0.00010 0.00000 -0.00010 1.96640 A4 1.86157 0.00000 0.00009 0.00000 0.00009 1.86166 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 -0.00001 1.88825 A8 1.91298 0.00000 0.00000 -0.00001 -0.00001 1.91297 A9 1.96650 -0.00002 -0.00010 0.00000 -0.00010 1.96640 A10 1.86157 0.00000 0.00009 0.00000 0.00009 1.86166 A11 1.91605 0.00001 0.00001 0.00007 0.00008 1.91613 A12 1.91536 0.00000 0.00001 -0.00004 -0.00003 1.91533 A13 2.18667 0.00000 -0.00003 0.00002 -0.00001 2.18666 A14 2.01982 -0.00001 -0.00005 -0.00003 -0.00008 2.01974 A15 2.07662 0.00001 0.00008 0.00002 0.00009 2.07671 A16 2.12704 0.00001 -0.00001 0.00009 0.00008 2.12711 A17 2.12322 0.00000 0.00004 -0.00006 -0.00003 2.12320 A18 2.03292 -0.00001 -0.00003 -0.00003 -0.00006 2.03286 A19 2.18667 0.00000 -0.00003 0.00002 -0.00001 2.18666 A20 2.01982 -0.00001 -0.00005 -0.00003 -0.00008 2.01974 A21 2.07662 0.00001 0.00008 0.00002 0.00009 2.07671 A22 2.12704 0.00001 -0.00001 0.00009 0.00008 2.12711 A23 2.12322 0.00000 0.00004 -0.00006 -0.00003 2.12320 A24 2.03292 -0.00001 -0.00003 -0.00003 -0.00006 2.03286 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.11810 0.00000 0.00011 -0.00002 0.00009 -1.11802 D3 1.02004 0.00000 0.00005 -0.00008 -0.00003 1.02001 D4 1.11810 0.00000 -0.00011 0.00002 -0.00009 1.11802 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.00345 -0.00001 -0.00006 -0.00006 -0.00012 -1.00356 D7 -1.02004 0.00000 -0.00005 0.00008 0.00003 -1.02001 D8 1.00345 0.00001 0.00006 0.00006 0.00012 1.00356 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 2.06870 0.00000 -0.00011 0.00004 -0.00007 2.06863 D11 -1.05899 0.00000 -0.00026 -0.00001 -0.00027 -1.05926 D12 -2.10878 0.00000 -0.00016 0.00007 -0.00009 -2.10887 D13 1.04672 -0.00001 -0.00032 0.00002 -0.00030 1.04642 D14 -0.06811 0.00001 -0.00004 0.00008 0.00004 -0.06807 D15 3.08738 0.00000 -0.00020 0.00004 -0.00016 3.08722 D16 -2.06870 0.00000 0.00011 -0.00004 0.00007 -2.06863 D17 1.05899 0.00000 0.00026 0.00001 0.00027 1.05926 D18 2.10878 0.00000 0.00016 -0.00007 0.00009 2.10887 D19 -1.04672 0.00001 0.00032 -0.00002 0.00030 -1.04642 D20 0.06811 -0.00001 0.00004 -0.00008 -0.00004 0.06807 D21 -3.08738 0.00000 0.00020 -0.00004 0.00016 -3.08722 D22 -3.13398 -0.00001 -0.00017 -0.00004 -0.00021 -3.13419 D23 0.01246 0.00000 -0.00001 0.00005 0.00004 0.01250 D24 -0.00671 0.00000 -0.00001 0.00001 0.00000 -0.00671 D25 3.13974 0.00001 0.00015 0.00010 0.00025 3.13999 D26 3.13398 0.00001 0.00017 0.00004 0.00021 3.13419 D27 -0.01246 0.00000 0.00001 -0.00005 -0.00004 -0.01250 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 0.000226 0.001800 YES RMS Displacement 0.000080 0.001200 YES Predicted change in Energy=-1.593584D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5481 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0997 -DE/DX = 0.0 ! ! R3 R(1,4) 1.098 -DE/DX = 0.0 ! ! R4 R(1,7) 1.5042 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0997 -DE/DX = 0.0 ! ! R6 R(2,6) 1.098 -DE/DX = 0.0 ! ! R7 R(2,12) 1.5042 -DE/DX = 0.0 ! ! R8 R(7,8) 1.3335 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0919 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0868 -DE/DX = 0.0 ! ! R11 R(8,11) 1.0885 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3335 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0919 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0868 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0885 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.1898 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.6057 -DE/DX = 0.0 ! ! A3 A(2,1,7) 112.672 -DE/DX = 0.0 ! ! A4 A(3,1,4) 106.6601 -DE/DX = 0.0 ! ! A5 A(3,1,7) 109.7814 -DE/DX = 0.0 ! ! A6 A(4,1,7) 109.7421 -DE/DX = 0.0 ! ! A7 A(1,2,5) 108.1898 -DE/DX = 0.0 ! ! A8 A(1,2,6) 109.6057 -DE/DX = 0.0 ! ! A9 A(1,2,12) 112.672 -DE/DX = 0.0 ! ! A10 A(5,2,6) 106.6601 -DE/DX = 0.0 ! ! A11 A(5,2,12) 109.7814 -DE/DX = 0.0 ! ! A12 A(6,2,12) 109.7421 -DE/DX = 0.0 ! ! A13 A(1,7,8) 125.2868 -DE/DX = 0.0 ! ! A14 A(1,7,9) 115.7271 -DE/DX = 0.0 ! ! A15 A(8,7,9) 118.9815 -DE/DX = 0.0 ! ! A16 A(7,8,10) 121.8701 -DE/DX = 0.0 ! ! A17 A(7,8,11) 121.6516 -DE/DX = 0.0 ! ! A18 A(10,8,11) 116.4778 -DE/DX = 0.0 ! ! A19 A(2,12,13) 125.2868 -DE/DX = 0.0 ! ! A20 A(2,12,14) 115.7271 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.9815 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.8701 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.6516 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.4778 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 180.0 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -64.0627 -DE/DX = 0.0 ! ! D3 D(3,1,2,12) 58.4441 -DE/DX = 0.0 ! ! D4 D(4,1,2,5) 64.0627 -DE/DX = 0.0 ! ! D5 D(4,1,2,6) 180.0 -DE/DX = 0.0 ! ! D6 D(4,1,2,12) -57.4932 -DE/DX = 0.0 ! ! D7 D(7,1,2,5) -58.4441 -DE/DX = 0.0 ! ! D8 D(7,1,2,6) 57.4932 -DE/DX = 0.0 ! ! D9 D(7,1,2,12) 180.0 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) 118.5279 -DE/DX = 0.0 ! ! D11 D(2,1,7,9) -60.6758 -DE/DX = 0.0 ! ! D12 D(3,1,7,8) -120.8239 -DE/DX = 0.0 ! ! D13 D(3,1,7,9) 59.9724 -DE/DX = 0.0 ! ! D14 D(4,1,7,8) -3.9023 -DE/DX = 0.0 ! ! D15 D(4,1,7,9) 176.894 -DE/DX = 0.0 ! ! D16 D(1,2,12,13) -118.5279 -DE/DX = 0.0 ! ! D17 D(1,2,12,14) 60.6758 -DE/DX = 0.0 ! ! D18 D(5,2,12,13) 120.8239 -DE/DX = 0.0 ! ! D19 D(5,2,12,14) -59.9724 -DE/DX = 0.0 ! ! D20 D(6,2,12,13) 3.9023 -DE/DX = 0.0 ! ! D21 D(6,2,12,14) -176.894 -DE/DX = 0.0 ! ! D22 D(1,7,8,10) -179.5641 -DE/DX = 0.0 ! ! D23 D(1,7,8,11) 0.7138 -DE/DX = 0.0 ! ! D24 D(9,7,8,10) -0.3842 -DE/DX = 0.0 ! ! D25 D(9,7,8,11) 179.8937 -DE/DX = 0.0 ! ! D26 D(2,12,13,15) 179.5641 -DE/DX = 0.0 ! ! D27 D(2,12,13,16) -0.7138 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) 0.3842 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) -179.8937 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.559389 0.178171 -0.504508 2 6 0 0.559389 -0.178171 0.504508 3 1 0 -0.243589 -0.161935 -1.501496 4 1 0 -0.668153 1.269122 -0.563903 5 1 0 0.243589 0.161935 1.501496 6 1 0 0.668153 -1.269122 0.563903 7 6 0 -1.881133 -0.445601 -0.148863 8 6 0 -2.998069 0.225346 0.134955 9 1 0 -1.896536 -1.536848 -0.115455 10 1 0 -3.923412 -0.283373 0.392205 11 1 0 -3.031230 1.313192 0.116541 12 6 0 1.881133 0.445601 0.148863 13 6 0 2.998069 -0.225346 -0.134955 14 1 0 1.896536 1.536848 0.115455 15 1 0 3.923412 0.283373 -0.392205 16 1 0 3.031230 -1.313192 -0.116541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548146 0.000000 3 H 1.099721 2.160807 0.000000 4 H 1.097967 2.177847 1.762742 0.000000 5 H 2.160807 1.099721 3.059444 2.514560 0.000000 6 H 2.177847 1.097967 2.514560 3.082263 1.762742 7 C 1.504188 2.540582 2.142809 2.140994 2.758120 8 C 2.521566 3.599292 3.227245 2.646957 3.518494 9 H 2.209211 2.874356 2.558071 3.095722 3.174985 10 H 3.511946 4.485442 4.140283 3.731099 4.335058 11 H 2.789977 3.907330 3.544712 2.459488 3.737370 12 C 2.540582 1.504188 2.758120 2.772197 2.142809 13 C 3.599292 2.521566 3.518494 3.982287 3.227245 14 H 2.874356 2.209211 3.174985 2.666614 2.558071 15 H 4.485442 3.511946 4.335058 4.699324 4.140283 16 H 3.907330 2.789977 3.737370 4.533642 3.544712 6 7 8 9 10 6 H 0.000000 7 C 2.772197 0.000000 8 C 3.982287 1.333517 0.000000 9 H 2.666614 1.091866 2.093181 0.000000 10 H 4.699324 2.118957 1.086846 2.436626 0.000000 11 H 4.533642 2.118140 1.088507 3.076374 1.849594 12 C 2.140994 3.877824 4.884190 4.274429 5.855199 13 C 2.646957 4.884190 6.019106 5.067304 6.941769 14 H 3.095722 4.274429 5.067304 4.887567 6.104227 15 H 3.731099 5.855199 6.941769 6.104227 7.906273 16 H 2.459488 4.988494 6.227583 4.932839 7.048858 11 12 13 14 15 11 H 0.000000 12 C 4.988494 0.000000 13 C 6.227583 1.333517 0.000000 14 H 4.932839 1.091866 2.093181 0.000000 15 H 7.048858 2.118957 1.086846 2.436626 0.000000 16 H 6.611025 2.118140 1.088507 3.076374 1.849594 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 -0.559389 0.178171 -0.504508 2 6 0 0.559389 -0.178171 0.504508 3 1 0 -0.243589 -0.161935 -1.501496 4 1 0 -0.668153 1.269122 -0.563903 5 1 0 0.243589 0.161935 1.501496 6 1 0 0.668153 -1.269122 0.563903 7 6 0 -1.881133 -0.445601 -0.148863 8 6 0 -2.998069 0.225346 0.134955 9 1 0 -1.896536 -1.536848 -0.115455 10 1 0 -3.923412 -0.283373 0.392205 11 1 0 -3.031230 1.313192 0.116541 12 6 0 1.881133 0.445601 0.148863 13 6 0 2.998069 -0.225346 -0.134955 14 1 0 1.896536 1.536848 0.115455 15 1 0 3.923412 0.283373 -0.392205 16 1 0 3.031230 -1.313192 -0.116541 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2706070 1.3349202 1.3145448 ********************************************************************** 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 0.37743 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 1.30466 1.30976 1.33681 Alpha virt. eigenvalues -- 1.37829 1.47345 1.48764 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 5.054574 0.351923 0.363102 0.367797 -0.043998 -0.038447 2 C 0.351923 5.054574 -0.043998 -0.038447 0.363102 0.367797 3 H 0.363102 -0.043998 0.596267 -0.035492 0.006300 -0.004591 4 H 0.367797 -0.038447 -0.035492 0.597700 -0.004591 0.005352 5 H -0.043998 0.363102 0.006300 -0.004591 0.596267 -0.035492 6 H -0.038447 0.367797 -0.004591 0.005352 -0.035492 0.597700 7 C 0.388355 -0.041045 -0.032383 -0.037936 0.000499 -0.002063 8 C -0.032351 -0.001603 0.000825 -0.006777 0.001655 0.000082 9 H -0.056889 -0.002103 -0.001959 0.005400 -0.000168 0.004040 10 H 0.004904 -0.000103 -0.000207 0.000054 -0.000051 0.000005 11 H -0.012410 0.000191 0.000154 0.007090 0.000066 0.000020 12 C -0.041045 0.388355 0.000499 -0.002063 -0.032383 -0.037936 13 C -0.001603 -0.032351 0.001655 0.000082 0.000825 -0.006777 14 H -0.002103 -0.056889 -0.000168 0.004040 -0.001959 0.005400 15 H -0.000103 0.004904 -0.000051 0.000005 -0.000207 0.000054 16 H 0.000191 -0.012410 0.000066 0.000020 0.000154 0.007090 7 8 9 10 11 12 1 C 0.388355 -0.032351 -0.056889 0.004904 -0.012410 -0.041045 2 C -0.041045 -0.001603 -0.002103 -0.000103 0.000191 0.388355 3 H -0.032383 0.000825 -0.001959 -0.000207 0.000154 0.000499 4 H -0.037936 -0.006777 0.005400 0.000054 0.007090 -0.002063 5 H 0.000499 0.001655 -0.000168 -0.000051 0.000066 -0.032383 6 H -0.002063 0.000082 0.004040 0.000005 0.000020 -0.037936 7 C 4.770362 0.684998 0.367102 -0.024702 -0.035273 0.003961 8 C 0.684998 5.007038 -0.047490 0.365378 0.368722 -0.000045 9 H 0.367102 -0.047490 0.610139 -0.008201 0.006120 0.000030 10 H -0.024702 0.365378 -0.008201 0.568443 -0.043775 0.000002 11 H -0.035273 0.368722 0.006120 -0.043775 0.574895 -0.000008 12 C 0.003961 -0.000045 0.000030 0.000002 -0.000008 4.770362 13 C -0.000045 -0.000001 0.000000 0.000000 0.000000 0.684998 14 H 0.000030 0.000000 0.000006 0.000000 0.000000 0.367102 15 H 0.000002 0.000000 0.000000 0.000000 0.000000 -0.024702 16 H -0.000008 0.000000 0.000000 0.000000 0.000000 -0.035273 13 14 15 16 1 C -0.001603 -0.002103 -0.000103 0.000191 2 C -0.032351 -0.056889 0.004904 -0.012410 3 H 0.001655 -0.000168 -0.000051 0.000066 4 H 0.000082 0.004040 0.000005 0.000020 5 H 0.000825 -0.001959 -0.000207 0.000154 6 H -0.006777 0.005400 0.000054 0.007090 7 C -0.000045 0.000030 0.000002 -0.000008 8 C -0.000001 0.000000 0.000000 0.000000 9 H 0.000000 0.000006 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.684998 0.367102 -0.024702 -0.035273 13 C 5.007038 -0.047490 0.365378 0.368722 14 H -0.047490 0.610139 -0.008201 0.006120 15 H 0.365378 -0.008201 0.568443 -0.043775 16 H 0.368722 0.006120 -0.043775 0.574895 Mulliken atomic charges: 1 1 C -0.301897 2 C -0.301897 3 H 0.149982 4 H 0.137767 5 H 0.149982 6 H 0.137767 7 C -0.041853 8 C -0.340432 9 H 0.123974 10 H 0.138252 11 H 0.134207 12 C -0.041853 13 C -0.340432 14 H 0.123974 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 -0.014148 2 C -0.014148 7 C 0.082121 8 C -0.067973 12 C 0.082121 13 C -0.067973 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 926.1816 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= -35.7635 ZZ= -40.5730 XY= 0.0849 XZ= -1.1518 YZ= 0.1002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1424 YY= 2.4760 ZZ= -2.3336 XY= 0.0849 XZ= -1.1518 YZ= 0.1002 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= -1038.2645 YYYY= -100.1697 ZZZZ= -84.2204 XXXY= 8.1783 XXXZ= -27.9380 YYYX= 0.5275 YYYZ= 0.9529 ZZZX= 0.2257 ZZZY= 2.0536 XXYY= -187.2652 XXZZ= -215.7639 YYZZ= -33.3396 XXYZ= -1.7549 YYXZ= -0.3410 ZZXY= 0.8909 N-N= 2.114886245801D+02 E-N=-9.649439124808D+02 KE= 2.322230957752D+02 Symmetry AG KE= 1.176805817348D+02 Symmetry AU KE= 1.145425140403D+02 1|1|UNPC-CHWS-279|FOpt|RB3LYP|6-31G(d)|C6H10|LKR09|14-Dec-2011|0||# op t b3lyp/6-31g(d) geom=connectivity||Anti 2 optimisation||0,1|C,-0.5593 890591,0.1781710416,-0.50450777|C,0.5593890591,-0.1781710416,0.5045077 7|H,-0.2435893372,-0.1619348383,-1.5014959585|H,-0.6681525882,1.269122 1003,-0.5639032881|H,0.2435893372,0.1619348383,1.5014959585|H,0.668152 5882,-1.2691221003,0.5639032881|C,-1.8811326265,-0.445600958,-0.148862 7583|C,-2.9980685346,0.2253457621,0.1349545299|H,-1.8965358543,-1.5368 475519,-0.1154554864|H,-3.9234121613,-0.2833730043,0.3922049528|H,-3.0 312303102,1.3131919937,0.1165414211|C,1.8811326265,0.445600958,0.14886 27583|C,2.9980685346,-0.2253457621,-0.1349545299|H,1.8965358543,1.5368 475519,0.1154554864|H,3.9234121613,0.2833730043,-0.3922049528|H,3.0312 303102,-1.3131919937,-0.1165414211||Version=IA32W-G09RevB.01|State=1-A G|HF=-234.6117027|RMSD=7.710e-009|RMSF=1.332e-005|Dipole=0.,0.,0.|Quad rupole=-0.1058477,1.8408182,-1.7349705,0.0631519,-0.8563711,0.0744813| PG=CI [X(C6H10)]||@ We find comfort among those who agree with us -- growth among those who don't. -- Frank A. Clark Job cpu time: 0 days 0 hours 2 minutes 51.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 14 16:11:46 2011.