Entering Link 1 = C:\G09W\l1.exe PID= 3576. 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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-Feb-2011 ****************************************** %mem=250MB %chk=H:\3rdyearlab3\cis2opt2.chk ------------------------------------ # opt b3lyp/3-21g* 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=5,7=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=5,7=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; ----------- cis 2 opt 2 ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.41222 -0.19889 -0.4092 C 0.45581 -0.93032 0.50521 H 0.85152 -1.92812 0.68116 H 0.39966 -0.43507 1.46788 C -0.95701 -1.09389 -0.09346 H -0.87133 -1.54663 -1.07909 H -1.51112 -1.80331 0.51674 C -1.78674 0.16609 -0.21008 H -2.76395 0.00909 -0.63513 C -1.44297 1.381 0.16058 H -0.48165 1.609 0.57334 H -2.11921 2.20695 0.04552 H 1.36766 -0.48606 -1.44609 C 2.28597 0.70635 -0.02207 H 2.96096 1.173 -0.71377 H 2.36374 1.0191 1.00354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5119 estimate D2E/DX2 ! ! R2 R(1,13) 1.0768 estimate D2E/DX2 ! ! R3 R(1,14) 1.3163 estimate D2E/DX2 ! ! R4 R(2,3) 1.0877 estimate D2E/DX2 ! ! R5 R(2,4) 1.084 estimate D2E/DX2 ! ! R6 R(2,5) 1.5431 estimate D2E/DX2 ! ! R7 R(5,6) 1.088 estimate D2E/DX2 ! ! R8 R(5,7) 1.0875 estimate D2E/DX2 ! ! R9 R(5,8) 1.5131 estimate D2E/DX2 ! ! R10 R(8,9) 1.0772 estimate D2E/DX2 ! ! R11 R(8,10) 1.3159 estimate D2E/DX2 ! ! R12 R(10,11) 1.0707 estimate D2E/DX2 ! ! R13 R(10,12) 1.0737 estimate D2E/DX2 ! ! R14 R(14,15) 1.0732 estimate D2E/DX2 ! ! R15 R(14,16) 1.0751 estimate D2E/DX2 ! ! A1 A(2,1,13) 115.2884 estimate D2E/DX2 ! ! A2 A(2,1,14) 125.0796 estimate D2E/DX2 ! ! A3 A(13,1,14) 119.6066 estimate D2E/DX2 ! ! A4 A(1,2,3) 108.1487 estimate D2E/DX2 ! ! A5 A(1,2,4) 110.4162 estimate D2E/DX2 ! ! A6 A(1,2,5) 113.3164 estimate D2E/DX2 ! ! A7 A(3,2,4) 107.1147 estimate D2E/DX2 ! ! A8 A(3,2,5) 107.3731 estimate D2E/DX2 ! ! A9 A(4,2,5) 110.214 estimate D2E/DX2 ! ! A10 A(2,5,6) 108.8728 estimate D2E/DX2 ! ! A11 A(2,5,7) 108.5399 estimate D2E/DX2 ! ! A12 A(2,5,8) 116.3391 estimate D2E/DX2 ! ! A13 A(6,5,7) 106.0796 estimate D2E/DX2 ! ! A14 A(6,5,8) 108.6539 estimate D2E/DX2 ! ! A15 A(7,5,8) 107.8813 estimate D2E/DX2 ! ! A16 A(5,8,9) 113.9861 estimate D2E/DX2 ! ! A17 A(5,8,10) 127.1439 estimate D2E/DX2 ! ! A18 A(9,8,10) 118.8643 estimate D2E/DX2 ! ! A19 A(8,10,11) 122.6657 estimate D2E/DX2 ! ! A20 A(8,10,12) 121.032 estimate D2E/DX2 ! ! A21 A(11,10,12) 116.2941 estimate D2E/DX2 ! ! A22 A(1,14,15) 121.7987 estimate D2E/DX2 ! ! A23 A(1,14,16) 121.9137 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.2876 estimate D2E/DX2 ! ! D1 D(13,1,2,3) 76.067 estimate D2E/DX2 ! ! D2 D(13,1,2,4) -167.0314 estimate D2E/DX2 ! ! D3 D(13,1,2,5) -42.8439 estimate D2E/DX2 ! ! D4 D(14,1,2,3) -102.0825 estimate D2E/DX2 ! ! D5 D(14,1,2,4) 14.8191 estimate D2E/DX2 ! ! D6 D(14,1,2,5) 139.0066 estimate D2E/DX2 ! ! D7 D(2,1,14,15) 178.1702 estimate D2E/DX2 ! ! D8 D(2,1,14,16) -1.8037 estimate D2E/DX2 ! ! D9 D(13,1,14,15) 0.0947 estimate D2E/DX2 ! ! D10 D(13,1,14,16) -179.8793 estimate D2E/DX2 ! ! D11 D(1,2,5,6) 52.878 estimate D2E/DX2 ! ! D12 D(1,2,5,7) 167.926 estimate D2E/DX2 ! ! D13 D(1,2,5,8) -70.2438 estimate D2E/DX2 ! ! D14 D(3,2,5,6) -66.4786 estimate D2E/DX2 ! ! D15 D(3,2,5,7) 48.5694 estimate D2E/DX2 ! ! D16 D(3,2,5,8) 170.3995 estimate D2E/DX2 ! ! D17 D(4,2,5,6) 177.1755 estimate D2E/DX2 ! ! D18 D(4,2,5,7) -67.7765 estimate D2E/DX2 ! ! D19 D(4,2,5,8) 54.0537 estimate D2E/DX2 ! ! D20 D(2,5,8,9) 179.821 estimate D2E/DX2 ! ! D21 D(2,5,8,10) -1.0691 estimate D2E/DX2 ! ! D22 D(6,5,8,9) 56.5854 estimate D2E/DX2 ! ! D23 D(6,5,8,10) -124.3047 estimate D2E/DX2 ! ! D24 D(7,5,8,9) -58.0022 estimate D2E/DX2 ! ! D25 D(7,5,8,10) 121.1077 estimate D2E/DX2 ! ! D26 D(5,8,10,11) 2.0551 estimate D2E/DX2 ! ! D27 D(5,8,10,12) -179.0229 estimate D2E/DX2 ! ! D28 D(9,8,10,11) -178.8735 estimate D2E/DX2 ! ! D29 D(9,8,10,12) 0.0485 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412222 -0.198889 -0.409199 2 6 0 0.455810 -0.930318 0.505214 3 1 0 0.851518 -1.928119 0.681161 4 1 0 0.399661 -0.435067 1.467878 5 6 0 -0.957009 -1.093891 -0.093459 6 1 0 -0.871334 -1.546628 -1.079089 7 1 0 -1.511117 -1.803311 0.516736 8 6 0 -1.786744 0.166093 -0.210083 9 1 0 -2.763954 0.009089 -0.635129 10 6 0 -1.442968 1.380997 0.160584 11 1 0 -0.481646 1.609003 0.573336 12 1 0 -2.119205 2.206949 0.045522 13 1 0 1.367659 -0.486061 -1.446089 14 6 0 2.285975 0.706349 -0.022073 15 1 0 2.960962 1.172998 -0.713775 16 1 0 2.363741 1.019097 1.003539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511908 0.000000 3 H 2.119790 1.087727 0.000000 4 H 2.145805 1.084042 1.747085 0.000000 5 C 2.552249 1.543121 2.136994 2.170800 0.000000 6 H 2.734919 2.156656 2.492435 3.055820 1.088016 7 H 3.460844 2.151988 2.371636 2.535318 1.087498 8 C 3.225871 2.596693 3.484318 2.820871 1.513149 9 H 4.187452 3.542563 4.307788 3.824706 2.185183 10 C 3.312522 3.011030 4.060285 2.898686 2.534909 11 H 2.796531 2.707695 3.781559 2.398985 2.824220 12 H 4.297186 4.084662 5.131084 3.917656 3.502222 13 H 1.076845 2.199186 2.621283 3.070965 2.757380 14 C 1.316345 2.511217 3.081011 2.661008 3.709838 15 H 2.091276 3.490796 4.001566 3.729041 4.568815 16 H 2.093969 2.772859 3.328187 2.487532 4.086013 6 7 8 9 10 6 H 0.000000 7 H 1.738352 0.000000 8 C 2.127572 2.117260 0.000000 9 H 2.489853 2.486200 1.077151 0.000000 10 C 3.230254 3.204888 1.315890 2.064049 0.000000 11 H 3.583346 3.564674 2.097383 3.037934 1.070743 12 H 4.112332 4.083381 2.083496 2.389472 1.073654 13 H 2.504512 3.724941 3.450112 4.239464 3.737235 14 C 4.020172 4.583297 4.112695 5.134568 3.793880 15 H 4.713418 5.511086 4.879373 5.842563 4.494704 16 H 4.624499 4.818453 4.407610 5.477099 3.915683 11 12 13 14 15 11 H 0.000000 12 H 1.821463 0.000000 13 H 3.447796 4.651390 0.000000 14 C 2.971367 4.654243 2.071948 0.000000 15 H 3.701122 5.239626 2.413996 1.073229 0.000000 16 H 2.937566 4.735567 3.042755 1.075053 1.824698 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412222 -0.198889 -0.409199 2 6 0 0.455810 -0.930318 0.505214 3 1 0 0.851518 -1.928119 0.681161 4 1 0 0.399661 -0.435067 1.467878 5 6 0 -0.957009 -1.093891 -0.093459 6 1 0 -0.871334 -1.546628 -1.079089 7 1 0 -1.511117 -1.803311 0.516736 8 6 0 -1.786744 0.166093 -0.210083 9 1 0 -2.763954 0.009089 -0.635129 10 6 0 -1.442968 1.380997 0.160584 11 1 0 -0.481646 1.609003 0.573336 12 1 0 -2.119205 2.206949 0.045522 13 1 0 1.367659 -0.486061 -1.446089 14 6 0 2.285975 0.706349 -0.022073 15 1 0 2.960962 1.172998 -0.713775 16 1 0 2.363741 1.019097 1.003539 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6989929 2.3986850 1.8687264 Standard basis: 3-21G* (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.9218708795 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4907046. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.331781259 A.U. after 14 cycles Convg = 0.5218D-08 -V/T = 2.0081 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.12107 -10.11951 -10.11863 -10.11639 -10.10455 Alpha occ. eigenvalues -- -10.09991 -0.81457 -0.76994 -0.71724 -0.64223 Alpha occ. eigenvalues -- -0.55991 -0.53665 -0.48167 -0.46103 -0.45150 Alpha occ. eigenvalues -- -0.41251 -0.39749 -0.39019 -0.34469 -0.33938 Alpha occ. eigenvalues -- -0.33221 -0.25829 -0.24794 Alpha virt. eigenvalues -- 0.03092 0.03985 0.12576 0.14050 0.15298 Alpha virt. eigenvalues -- 0.17167 0.19086 0.19449 0.20277 0.21225 Alpha virt. eigenvalues -- 0.22790 0.23232 0.24957 0.33004 0.34218 Alpha virt. eigenvalues -- 0.41567 0.43425 0.65246 0.66319 0.69913 Alpha virt. eigenvalues -- 0.71954 0.72403 0.76361 0.76887 0.79062 Alpha virt. eigenvalues -- 0.81618 0.82274 0.84740 0.85522 0.87229 Alpha virt. eigenvalues -- 0.91439 0.96126 1.01099 1.04628 1.05891 Alpha virt. eigenvalues -- 1.08236 1.09540 1.10041 1.12772 1.15138 Alpha virt. eigenvalues -- 1.16045 1.20376 1.31723 1.37541 1.41104 Alpha virt. eigenvalues -- 1.46758 1.51055 1.75746 1.78483 1.99866 Alpha virt. eigenvalues -- 2.29402 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.134525 0.302359 -0.046693 -0.046020 -0.070927 -0.003932 2 C 0.302359 5.399414 0.365830 0.372043 0.271875 -0.042881 3 H -0.046693 0.365830 0.539244 -0.027974 -0.041968 -0.001268 4 H -0.046020 0.372043 -0.027974 0.530990 -0.038714 0.003962 5 C -0.070927 0.271875 -0.041968 -0.038714 5.396492 0.362951 6 H -0.003932 -0.042881 -0.001268 0.003962 0.362951 0.552664 7 H 0.003898 -0.037172 -0.002843 -0.001803 0.364931 -0.032567 8 C 0.002140 -0.062910 0.003904 -0.003239 0.300362 -0.045435 9 H -0.000064 0.003075 -0.000057 0.000027 -0.049459 -0.000751 10 C -0.001971 -0.005489 0.000025 0.003031 -0.068651 0.001498 11 H 0.002386 0.001317 0.000099 0.001464 -0.009067 0.000112 12 H 0.000046 -0.000024 0.000000 -0.000041 0.004035 -0.000079 13 H 0.385616 -0.050221 0.000292 0.003231 -0.001714 0.004228 14 C 0.572687 -0.074623 -0.000362 -0.001426 0.002329 0.000103 15 H -0.044771 0.003831 -0.000106 0.000021 -0.000096 0.000001 16 H -0.052770 -0.006245 0.000191 0.004330 0.000074 0.000007 7 8 9 10 11 12 1 C 0.003898 0.002140 -0.000064 -0.001971 0.002386 0.000046 2 C -0.037172 -0.062910 0.003075 -0.005489 0.001317 -0.000024 3 H -0.002843 0.003904 -0.000057 0.000025 0.000099 0.000000 4 H -0.001803 -0.003239 0.000027 0.003031 0.001464 -0.000041 5 C 0.364931 0.300362 -0.049459 -0.068651 -0.009067 0.004035 6 H -0.032567 -0.045435 -0.000751 0.001498 0.000112 -0.000079 7 H 0.545495 -0.046324 -0.000652 0.001044 0.000111 -0.000082 8 C -0.046324 5.123064 0.388362 0.580977 -0.046483 -0.046480 9 H -0.000652 0.388362 0.532971 -0.050743 0.003667 -0.006152 10 C 0.001044 0.580977 -0.050743 5.164757 0.381216 0.380429 11 H 0.000111 -0.046483 0.003667 0.381216 0.498828 -0.030685 12 H -0.000082 -0.046480 -0.006152 0.380429 -0.030685 0.519063 13 H 0.000009 0.000065 -0.000011 0.000002 0.000095 0.000000 14 C -0.000076 0.000183 -0.000001 -0.001687 0.003249 0.000018 15 H 0.000001 -0.000002 0.000000 0.000018 -0.000007 0.000000 16 H 0.000000 -0.000011 0.000000 -0.000058 0.000533 0.000000 13 14 15 16 1 C 0.385616 0.572687 -0.044771 -0.052770 2 C -0.050221 -0.074623 0.003831 -0.006245 3 H 0.000292 -0.000362 -0.000106 0.000191 4 H 0.003231 -0.001426 0.000021 0.004330 5 C -0.001714 0.002329 -0.000096 0.000074 6 H 0.004228 0.000103 0.000001 0.000007 7 H 0.000009 -0.000076 0.000001 0.000000 8 C 0.000065 0.000183 -0.000002 -0.000011 9 H -0.000011 -0.000001 0.000000 0.000000 10 C 0.000002 -0.001687 0.000018 -0.000058 11 H 0.000095 0.003249 -0.000007 0.000533 12 H 0.000000 0.000018 0.000000 0.000000 13 H 0.523647 -0.046014 -0.005185 0.003837 14 C -0.046014 5.162139 0.381112 0.385001 15 H -0.005185 0.381112 0.513199 -0.031277 16 H 0.003837 0.385001 -0.031277 0.519555 Mulliken atomic charges: 1 1 C -0.136508 2 C -0.440179 3 H 0.211686 4 H 0.200116 5 C -0.422454 6 H 0.201389 7 H 0.206030 8 C -0.148173 9 H 0.179787 10 C -0.384397 11 H 0.193165 12 H 0.179952 13 H 0.182123 14 C -0.382633 15 H 0.183261 16 H 0.176833 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.045615 2 C -0.028376 5 C -0.015034 8 C 0.031614 10 C -0.011280 14 C -0.022539 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 700.4679 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1167 Y= -0.5563 Z= -0.0263 Tot= 0.5690 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.2729 YY= -37.1307 ZZ= -38.1927 XY= 1.3729 XZ= 0.6338 YZ= 0.8187 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4074 YY= 0.7347 ZZ= -0.3272 XY= 1.3729 XZ= 0.6338 YZ= 0.8187 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.6593 YYY= -0.2878 ZZZ= -0.5550 XYY= -1.6754 XXY= 4.6307 XXZ= -4.2358 XZZ= 3.9474 YZZ= -1.5810 YYZ= 1.3876 XYZ= 0.4691 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -600.6901 YYYY= -257.3833 ZZZZ= -87.6681 XXXY= 14.2148 XXXZ= 4.0616 YYYX= -5.4107 YYYZ= 0.1433 ZZZX= 0.1011 ZZZY= 2.7678 XXYY= -136.0637 XXZZ= -114.4595 YYZZ= -59.3473 XXYZ= -2.5084 YYXZ= -0.0562 ZZXY= 4.6400 N-N= 2.209218708795D+02 E-N=-9.812211104063D+02 KE= 2.314519908259D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010600295 -0.009149433 0.002275697 2 6 -0.001344833 0.002614878 -0.007010752 3 1 0.002815508 -0.007899537 0.001364441 4 1 -0.000304533 0.004187381 0.007235361 5 6 0.001366313 0.006711501 0.002456668 6 1 0.000786186 -0.003635044 -0.007534254 7 1 -0.004294329 -0.005744720 0.004515258 8 6 0.001688171 -0.014315056 -0.002259555 9 1 -0.008195580 -0.001861109 -0.003658648 10 6 0.002314816 0.009371741 0.002971423 11 1 0.008623694 0.001704914 0.003387729 12 1 -0.005238169 0.006923908 -0.000773912 13 1 -0.000842589 -0.002909602 -0.008633063 14 6 0.006961579 0.007491324 0.002803280 15 1 0.005669527 0.003992949 -0.005385942 16 1 0.000594534 0.002515905 0.008246268 ------------------------------------------------------------------- Cartesian Forces: Max 0.014315056 RMS 0.005605361 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.020079416 RMS 0.004834720 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00592 0.00608 0.01690 0.01694 Eigenvalues --- 0.03195 0.03195 0.03201 0.03202 0.03640 Eigenvalues --- 0.03942 0.05271 0.05403 0.09420 0.09935 Eigenvalues --- 0.12907 0.13217 0.15995 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21980 0.22000 Eigenvalues --- 0.22000 0.22001 0.28244 0.31036 0.31160 Eigenvalues --- 0.35043 0.35077 0.35103 0.35510 0.36341 Eigenvalues --- 0.36378 0.36599 0.36772 0.36825 0.37136 Eigenvalues --- 0.62851 0.62967 RFO step: Lambda=-3.52033522D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02933197 RMS(Int)= 0.00018697 Iteration 2 RMS(Cart)= 0.00044103 RMS(Int)= 0.00000513 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000513 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85709 0.00249 0.00000 0.00791 0.00791 2.86500 R2 2.03494 0.00912 0.00000 0.02484 0.02484 2.05978 R3 2.48753 0.02008 0.00000 0.03177 0.03177 2.51930 R4 2.05551 0.00849 0.00000 0.02397 0.02397 2.07947 R5 2.04854 0.00835 0.00000 0.02329 0.02329 2.07183 R6 2.91608 0.00314 0.00000 0.01098 0.01098 2.92706 R7 2.05605 0.00840 0.00000 0.02374 0.02374 2.07979 R8 2.05507 0.00847 0.00000 0.02388 0.02388 2.07896 R9 2.85944 0.00198 0.00000 0.00630 0.00630 2.86574 R10 2.03552 0.00915 0.00000 0.02494 0.02494 2.06046 R11 2.48667 0.01967 0.00000 0.03107 0.03107 2.51774 R12 2.02341 0.00941 0.00000 0.02510 0.02510 2.04851 R13 2.02891 0.00871 0.00000 0.02346 0.02346 2.05237 R14 2.02811 0.00877 0.00000 0.02360 0.02360 2.05171 R15 2.03155 0.00864 0.00000 0.02339 0.02339 2.05495 A1 2.01216 -0.00084 0.00000 -0.00487 -0.00487 2.00729 A2 2.18305 0.00030 0.00000 0.00137 0.00137 2.18442 A3 2.08753 0.00054 0.00000 0.00361 0.00361 2.09114 A4 1.88755 0.00023 0.00000 0.00530 0.00529 1.89284 A5 1.92713 -0.00060 0.00000 -0.00688 -0.00688 1.92025 A6 1.97774 0.00057 0.00000 0.00224 0.00223 1.97997 A7 1.86950 0.00019 0.00000 0.00163 0.00164 1.87115 A8 1.87401 -0.00026 0.00000 0.00115 0.00114 1.87515 A9 1.92360 -0.00013 0.00000 -0.00300 -0.00301 1.92059 A10 1.90019 0.00037 0.00000 0.00012 0.00011 1.90030 A11 1.89438 0.00042 0.00000 0.00248 0.00249 1.89687 A12 2.03050 -0.00158 0.00000 -0.00724 -0.00724 2.02326 A13 1.85144 -0.00030 0.00000 -0.00074 -0.00074 1.85069 A14 1.89637 0.00051 0.00000 0.00121 0.00120 1.89757 A15 1.88288 0.00067 0.00000 0.00469 0.00470 1.88758 A16 1.98943 0.00021 0.00000 0.00004 0.00003 1.98947 A17 2.21908 -0.00153 0.00000 -0.00685 -0.00685 2.21223 A18 2.07457 0.00132 0.00000 0.00684 0.00684 2.08141 A19 2.14092 -0.00073 0.00000 -0.00447 -0.00447 2.13645 A20 2.11241 0.00073 0.00000 0.00446 0.00446 2.11687 A21 2.02971 -0.00001 0.00000 -0.00007 -0.00007 2.02964 A22 2.12579 0.00050 0.00000 0.00306 0.00306 2.12885 A23 2.12779 -0.00027 0.00000 -0.00167 -0.00167 2.12613 A24 2.02960 -0.00023 0.00000 -0.00140 -0.00140 2.02820 D1 1.32762 -0.00001 0.00000 -0.00748 -0.00747 1.32015 D2 -2.91525 0.00002 0.00000 -0.00625 -0.00626 -2.92151 D3 -0.74777 -0.00019 0.00000 -0.01386 -0.01387 -0.76163 D4 -1.78168 -0.00010 0.00000 -0.01161 -0.01160 -1.79327 D5 0.25864 -0.00008 0.00000 -0.01039 -0.01039 0.24825 D6 2.42612 -0.00029 0.00000 -0.01799 -0.01799 2.40813 D7 3.10966 0.00003 0.00000 0.00177 0.00178 3.11143 D8 -0.03148 0.00001 0.00000 0.00147 0.00148 -0.03001 D9 0.00165 -0.00005 0.00000 -0.00238 -0.00239 -0.00073 D10 -3.13949 -0.00006 0.00000 -0.00268 -0.00269 3.14101 D11 0.92290 0.00031 0.00000 0.01820 0.01820 0.94110 D12 2.93086 0.00037 0.00000 0.01871 0.01872 2.94958 D13 -1.22599 0.00048 0.00000 0.02178 0.02178 -1.20421 D14 -1.16027 -0.00015 0.00000 0.00949 0.00949 -1.15078 D15 0.84770 -0.00009 0.00000 0.01000 0.01000 0.85770 D16 2.97403 0.00002 0.00000 0.01307 0.01306 2.98710 D17 3.09230 -0.00016 0.00000 0.00849 0.00849 3.10079 D18 -1.18292 -0.00009 0.00000 0.00900 0.00900 -1.17392 D19 0.94341 0.00001 0.00000 0.01207 0.01207 0.95548 D20 3.13847 0.00002 0.00000 0.00967 0.00968 -3.13504 D21 -0.01866 0.00007 0.00000 0.01217 0.01217 -0.00649 D22 0.98760 0.00026 0.00000 0.01380 0.01380 1.00140 D23 -2.16953 0.00031 0.00000 0.01629 0.01629 -2.15323 D24 -1.01233 0.00000 0.00000 0.01162 0.01161 -1.00072 D25 2.11373 0.00006 0.00000 0.01411 0.01410 2.12783 D26 0.03587 0.00017 0.00000 0.00410 0.00409 0.03996 D27 -3.12454 0.00000 0.00000 -0.00076 -0.00076 -3.12530 D28 -3.12193 0.00021 0.00000 0.00664 0.00664 -3.11529 D29 0.00085 0.00004 0.00000 0.00179 0.00179 0.00264 Item Value Threshold Converged? Maximum Force 0.020079 0.000450 NO RMS Force 0.004835 0.000300 NO Maximum Displacement 0.103857 0.001800 NO RMS Displacement 0.029570 0.001200 NO Predicted change in Energy=-1.781493D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.404253 -0.196694 -0.409066 2 6 0 0.452762 -0.946528 0.502501 3 1 0 0.856992 -1.955589 0.673666 4 1 0 0.397576 -0.449413 1.478130 5 6 0 -0.968571 -1.110376 -0.090927 6 1 0 -0.887703 -1.572296 -1.086598 7 1 0 -1.529798 -1.823945 0.530479 8 6 0 -1.788299 0.160009 -0.208810 9 1 0 -2.784919 0.007554 -0.623979 10 6 0 -1.413096 1.387038 0.149981 11 1 0 -0.426687 1.600603 0.545578 12 1 0 -2.081091 2.236166 0.039063 13 1 0 1.361055 -0.486483 -1.458938 14 6 0 2.274227 0.732709 -0.013259 15 1 0 2.952188 1.218740 -0.708188 16 1 0 2.344681 1.046795 1.025439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516094 0.000000 3 H 2.136706 1.100411 0.000000 4 H 2.153781 1.096367 1.768274 0.000000 5 C 2.562483 1.548931 2.152131 2.182926 0.000000 6 H 2.757606 2.171098 2.507869 3.080688 1.100577 7 H 3.484156 2.168222 2.394703 2.549932 1.100137 8 C 3.218653 2.598603 3.500298 2.827580 1.516485 9 H 4.199651 3.558343 4.336050 3.841348 2.198416 10 C 3.279969 3.008525 4.074395 2.900872 2.548080 11 H 2.737511 2.695025 3.782954 2.398255 2.836932 12 H 4.274021 4.094475 5.158088 3.927727 3.529014 13 H 1.089989 2.209951 2.638248 3.091284 2.772698 14 C 1.333157 2.530530 3.115665 2.672728 3.730782 15 H 2.118733 3.521546 4.046693 3.753500 4.601971 16 H 2.118602 2.797527 3.369164 2.496955 4.108198 6 7 8 9 10 6 H 0.000000 7 H 1.757996 0.000000 8 C 2.140669 2.132942 0.000000 9 H 2.511846 2.502497 1.090348 0.000000 10 C 3.250049 3.235553 1.332332 2.093774 0.000000 11 H 3.597752 3.597862 2.120943 3.076837 1.084024 12 H 4.146766 4.126732 2.111302 2.429344 1.086067 13 H 2.524785 3.755478 3.449522 4.257972 3.714110 14 C 4.057450 4.615489 4.107352 5.147212 3.748485 15 H 4.762125 5.557015 4.882879 5.864167 4.452020 16 H 4.665688 4.847444 4.403553 5.487567 3.873381 11 12 13 14 15 11 H 0.000000 12 H 1.843245 0.000000 13 H 3.401475 4.637369 0.000000 14 C 2.891449 4.607811 2.100072 0.000000 15 H 3.624161 5.189166 2.450126 1.085718 0.000000 16 H 2.866610 4.687750 3.080680 1.087432 1.845018 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.400143 -0.218481 -0.414031 2 6 0 0.438734 -0.955640 0.497467 3 1 0 0.826236 -1.972103 0.663443 4 1 0 0.394912 -0.461541 1.475203 5 6 0 -0.986936 -1.092926 -0.092285 6 1 0 -0.916896 -1.552192 -1.090003 7 1 0 -1.558382 -1.799310 0.528014 8 6 0 -1.785267 0.191677 -0.202694 9 1 0 -2.785564 0.057849 -0.615434 10 6 0 -1.388169 1.410710 0.159772 11 1 0 -0.397099 1.605891 0.553210 12 1 0 -2.041940 2.271513 0.054214 13 1 0 1.348905 -0.503316 -1.464897 14 6 0 2.286981 0.694409 -0.017219 15 1 0 2.971053 1.171596 -0.712288 16 1 0 2.365852 1.003118 1.022485 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5734499 2.4198669 1.8675144 Standard basis: 3-21G* (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.8044109063 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+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=4907046. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.333418055 A.U. after 11 cycles Convg = 0.8701D-08 -V/T = 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000386989 0.000107833 0.000685872 2 6 0.000361485 0.000652644 -0.000310886 3 1 0.000044871 0.000011446 -0.000076832 4 1 -0.000040031 -0.000198766 0.000213813 5 6 0.000301693 0.001381432 0.000350726 6 1 0.000095542 -0.000245893 -0.000124191 7 1 0.000124902 -0.000093219 -0.000085413 8 6 0.000219655 0.000267971 0.000195070 9 1 0.000093320 0.000520465 0.000257590 10 6 -0.000290106 -0.000279532 -0.000072733 11 1 -0.000553526 -0.000520422 -0.000344361 12 1 -0.000065219 -0.000475293 -0.000115863 13 1 0.000420978 0.000240727 0.000036636 14 6 -0.000469860 -0.000643494 -0.000541209 15 1 -0.000355622 -0.000324336 -0.000001546 16 1 -0.000275071 -0.000401562 -0.000066673 ------------------------------------------------------------------- Cartesian Forces: Max 0.001381432 RMS 0.000378243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001848655 RMS 0.000473025 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= -1.64D-03 DEPred=-1.78D-03 R= 9.19D-01 SS= 1.41D+00 RLast= 1.10D-01 DXNew= 5.0454D-01 3.3024D-01 Trust test= 9.19D-01 RLast= 1.10D-01 DXMaxT set to 3.30D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00232 0.00592 0.00610 0.01695 0.01700 Eigenvalues --- 0.03195 0.03195 0.03201 0.03203 0.03681 Eigenvalues --- 0.03968 0.05278 0.05394 0.09434 0.09870 Eigenvalues --- 0.12917 0.13177 0.15963 0.15997 0.16000 Eigenvalues --- 0.16000 0.16000 0.16071 0.21918 0.21992 Eigenvalues --- 0.22001 0.22163 0.28239 0.31033 0.31210 Eigenvalues --- 0.34686 0.35076 0.35104 0.35443 0.36349 Eigenvalues --- 0.36359 0.36595 0.36786 0.36872 0.37578 Eigenvalues --- 0.62909 0.65662 RFO step: Lambda=-7.02573144D-05 EMin= 2.31727210D-03 Quartic linear search produced a step of -0.05727. Iteration 1 RMS(Cart)= 0.02818905 RMS(Int)= 0.00014375 Iteration 2 RMS(Cart)= 0.00025082 RMS(Int)= 0.00000549 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000549 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86500 -0.00075 -0.00045 -0.00165 -0.00211 2.86290 R2 2.05978 -0.00012 -0.00142 0.00167 0.00025 2.06003 R3 2.51930 -0.00185 -0.00182 -0.00024 -0.00206 2.51725 R4 2.07947 -0.00001 -0.00137 0.00189 0.00051 2.07999 R5 2.07183 0.00010 -0.00133 0.00212 0.00078 2.07262 R6 2.92706 -0.00001 -0.00063 0.00083 0.00020 2.92726 R7 2.07979 0.00022 -0.00136 0.00249 0.00113 2.08092 R8 2.07896 -0.00005 -0.00137 0.00176 0.00039 2.07935 R9 2.86574 -0.00008 -0.00036 0.00024 -0.00012 2.86562 R10 2.06046 -0.00026 -0.00143 0.00132 -0.00011 2.06035 R11 2.51774 -0.00158 -0.00178 0.00011 -0.00166 2.51608 R12 2.04851 -0.00073 -0.00144 0.00013 -0.00131 2.04720 R13 2.05237 -0.00032 -0.00134 0.00104 -0.00030 2.05207 R14 2.05171 -0.00037 -0.00135 0.00094 -0.00041 2.05129 R15 2.05495 -0.00020 -0.00134 0.00135 0.00001 2.05496 A1 2.00729 0.00065 0.00028 0.00315 0.00342 2.01072 A2 2.18442 -0.00037 -0.00008 -0.00149 -0.00158 2.18284 A3 2.09114 -0.00029 -0.00021 -0.00176 -0.00197 2.08917 A4 1.89284 -0.00037 -0.00030 -0.00410 -0.00439 1.88845 A5 1.92025 0.00010 0.00039 0.00351 0.00389 1.92414 A6 1.97997 0.00055 -0.00013 0.00304 0.00290 1.98287 A7 1.87115 0.00002 -0.00009 -0.00133 -0.00142 1.86973 A8 1.87515 -0.00019 -0.00007 -0.00302 -0.00308 1.87207 A9 1.92059 -0.00015 0.00017 0.00138 0.00153 1.92212 A10 1.90030 -0.00055 -0.00001 -0.00137 -0.00140 1.89890 A11 1.89687 -0.00059 -0.00014 -0.00369 -0.00383 1.89304 A12 2.02326 0.00172 0.00041 0.00774 0.00814 2.03140 A13 1.85069 0.00016 0.00004 -0.00267 -0.00264 1.84806 A14 1.89757 -0.00034 -0.00007 0.00132 0.00124 1.89880 A15 1.88758 -0.00052 -0.00027 -0.00221 -0.00247 1.88511 A16 1.98947 0.00029 0.00000 0.00207 0.00206 1.99153 A17 2.21223 0.00048 0.00039 0.00151 0.00190 2.21414 A18 2.08141 -0.00077 -0.00039 -0.00361 -0.00401 2.07741 A19 2.13645 -0.00028 0.00026 -0.00203 -0.00178 2.13467 A20 2.11687 -0.00025 -0.00026 -0.00111 -0.00137 2.11550 A21 2.02964 0.00053 0.00000 0.00311 0.00312 2.03276 A22 2.12885 -0.00012 -0.00018 -0.00047 -0.00064 2.12821 A23 2.12613 -0.00039 0.00010 -0.00245 -0.00235 2.12378 A24 2.02820 0.00051 0.00008 0.00292 0.00300 2.03120 D1 1.32015 -0.00003 0.00043 0.00012 0.00055 1.32069 D2 -2.92151 -0.00016 0.00036 -0.00188 -0.00153 -2.92304 D3 -0.76163 0.00012 0.00079 0.00482 0.00562 -0.75602 D4 -1.79327 0.00006 0.00066 0.00460 0.00526 -1.78801 D5 0.24825 -0.00007 0.00059 0.00260 0.00319 0.25144 D6 2.40813 0.00021 0.00103 0.00930 0.01034 2.41846 D7 3.11143 -0.00003 -0.00010 -0.00191 -0.00201 3.10943 D8 -0.03001 0.00003 -0.00008 -0.00018 -0.00026 -0.03026 D9 -0.00073 0.00005 0.00014 0.00269 0.00283 0.00209 D10 3.14101 0.00011 0.00015 0.00442 0.00457 -3.13760 D11 0.94110 -0.00004 -0.00104 -0.02942 -0.03047 0.91063 D12 2.94958 -0.00045 -0.00107 -0.03529 -0.03636 2.91322 D13 -1.20421 -0.00039 -0.00125 -0.03566 -0.03691 -1.24112 D14 -1.15078 0.00022 -0.00054 -0.02410 -0.02465 -1.17543 D15 0.85770 -0.00020 -0.00057 -0.02997 -0.03054 0.82716 D16 2.98710 -0.00014 -0.00075 -0.03034 -0.03109 2.95601 D17 3.10079 0.00038 -0.00049 -0.02156 -0.02204 3.07875 D18 -1.17392 -0.00004 -0.00052 -0.02742 -0.02793 -1.20185 D19 0.95548 0.00002 -0.00069 -0.02779 -0.02848 0.92700 D20 -3.13504 0.00014 -0.00055 0.00993 0.00939 -3.12565 D21 -0.00649 0.00008 -0.00070 0.00683 0.00614 -0.00035 D22 1.00140 -0.00010 -0.00079 0.00512 0.00433 1.00573 D23 -2.15323 -0.00016 -0.00093 0.00202 0.00108 -2.15215 D24 -1.00072 0.00016 -0.00067 0.00874 0.00808 -0.99264 D25 2.12783 0.00010 -0.00081 0.00564 0.00483 2.13267 D26 0.03996 0.00007 -0.00023 0.00324 0.00300 0.04297 D27 -3.12530 0.00002 0.00004 0.00138 0.00142 -3.12388 D28 -3.11529 0.00001 -0.00038 0.00003 -0.00034 -3.11563 D29 0.00264 -0.00004 -0.00010 -0.00183 -0.00193 0.00071 Item Value Threshold Converged? Maximum Force 0.001849 0.000450 NO RMS Force 0.000473 0.000300 NO Maximum Displacement 0.093915 0.001800 NO RMS Displacement 0.028214 0.001200 NO Predicted change in Energy=-3.944342D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.420405 -0.205837 -0.411341 2 6 0 0.454451 -0.931557 0.502677 3 1 0 0.850439 -1.941476 0.689117 4 1 0 0.395570 -0.423498 1.472904 5 6 0 -0.963250 -1.097560 -0.099061 6 1 0 -0.873596 -1.550097 -1.098940 7 1 0 -1.518240 -1.825019 0.512120 8 6 0 -1.801750 0.161413 -0.206026 9 1 0 -2.797464 -0.000524 -0.619623 10 6 0 -1.447419 1.390756 0.162657 11 1 0 -0.464106 1.615994 0.557594 12 1 0 -2.130789 2.228266 0.058847 13 1 0 1.384788 -0.507779 -1.458205 14 6 0 2.299598 0.715005 -0.019582 15 1 0 2.989457 1.182834 -0.714951 16 1 0 2.365475 1.037370 1.016886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514980 0.000000 3 H 2.132677 1.100683 0.000000 4 H 2.155931 1.096783 1.767904 0.000000 5 C 2.564078 1.549038 2.150089 2.184451 0.000000 6 H 2.746319 2.170594 2.514482 3.081297 1.101175 7 H 3.479966 2.165611 2.378136 2.559304 1.100342 8 C 3.249509 2.605241 3.501075 2.826507 1.516423 9 H 4.227996 3.563892 4.334430 3.840969 2.199730 10 C 3.332116 3.020903 4.081798 2.899115 2.548457 11 H 2.794510 2.708649 3.794854 2.395070 2.836145 12 H 4.330925 4.106693 5.164466 3.926054 3.528343 13 H 1.090120 2.211373 2.636666 3.094681 2.776400 14 C 1.332069 2.527547 3.107927 2.673766 3.733348 15 H 2.117194 3.518455 4.038331 3.754365 4.604716 16 H 2.116259 2.791612 3.358019 2.494516 4.108975 6 7 8 9 10 6 H 0.000000 7 H 1.756890 0.000000 8 C 2.141969 2.131202 0.000000 9 H 2.516384 2.499207 1.090290 0.000000 10 C 3.251079 3.235482 1.331451 2.090512 0.000000 11 H 3.596654 3.599144 2.118540 3.073032 1.083334 12 H 4.146931 4.124292 2.109575 2.423279 1.085907 13 H 2.513125 3.747649 3.488523 4.295551 3.775318 14 C 4.045352 4.616310 4.142738 5.181898 3.811822 15 H 4.747583 5.556277 4.925238 5.907443 4.527615 16 H 4.654384 4.850907 4.430415 5.514646 3.923359 11 12 13 14 15 11 H 0.000000 12 H 1.844305 0.000000 13 H 3.462985 4.706025 0.000000 14 C 2.963608 4.682354 2.098027 0.000000 15 H 3.705954 5.282861 2.446541 1.085498 0.000000 16 H 2.924429 4.748944 3.078199 1.087439 1.846557 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.420671 -0.212391 -0.408975 2 6 0 0.452122 -0.930005 0.508688 3 1 0 0.845203 -1.939885 0.701390 4 1 0 0.394007 -0.416030 1.475841 5 6 0 -0.965636 -1.095679 -0.093004 6 1 0 -0.876576 -1.554394 -1.090117 7 1 0 -1.523030 -1.817963 0.522115 8 6 0 -1.800593 0.164940 -0.208008 9 1 0 -2.796478 0.003289 -0.621304 10 6 0 -1.443116 1.395471 0.153604 11 1 0 -0.459445 1.620345 0.547856 12 1 0 -2.124108 2.234227 0.044362 13 1 0 1.384908 -0.520449 -1.454051 14 6 0 2.302143 0.708340 -0.022103 15 1 0 2.993743 1.170128 -0.719776 16 1 0 2.368229 1.036675 1.012475 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6332458 2.3705029 1.8457603 Standard basis: 3-21G* (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.3804381636 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+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=4907046. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.333422209 A.U. after 11 cycles Convg = 0.5620D-08 -V/T = 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000240351 0.000222346 0.000258778 2 6 0.000130944 0.000083935 -0.000270225 3 1 -0.000123036 0.000002234 0.000028894 4 1 0.000031416 -0.000139953 -0.000195918 5 6 -0.000245762 0.000269381 0.000227594 6 1 0.000009755 0.000031363 0.000113186 7 1 -0.000055791 0.000011305 -0.000134909 8 6 0.000249179 -0.000172110 0.000024519 9 1 0.000157120 0.000007983 0.000140176 10 6 0.000044731 0.000003799 -0.000280018 11 1 0.000175021 -0.000136996 0.000016587 12 1 0.000149133 -0.000243608 0.000015233 13 1 0.000023525 0.000093240 0.000186331 14 6 -0.000026402 0.000196019 -0.000042547 15 1 -0.000162308 -0.000159330 0.000117025 16 1 -0.000117174 -0.000069607 -0.000204706 ------------------------------------------------------------------- Cartesian Forces: Max 0.000280018 RMS 0.000153151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001368381 RMS 0.000310095 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= -4.15D-06 DEPred=-3.94D-05 R= 1.05D-01 Trust test= 1.05D-01 RLast= 9.43D-02 DXMaxT set to 3.30D-01 ITU= 0 1 0 Eigenvalues --- 0.00337 0.00560 0.00645 0.01692 0.01732 Eigenvalues --- 0.03194 0.03196 0.03201 0.03202 0.03666 Eigenvalues --- 0.04362 0.05296 0.05401 0.09460 0.09922 Eigenvalues --- 0.12964 0.13241 0.14509 0.15996 0.16000 Eigenvalues --- 0.16000 0.16001 0.16043 0.21670 0.21989 Eigenvalues --- 0.22001 0.26653 0.28715 0.30810 0.32789 Eigenvalues --- 0.34777 0.35081 0.35105 0.35589 0.36357 Eigenvalues --- 0.36417 0.36630 0.36802 0.37295 0.37621 Eigenvalues --- 0.62908 0.63895 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.42412737D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.55276 0.44724 Iteration 1 RMS(Cart)= 0.02365904 RMS(Int)= 0.00014153 Iteration 2 RMS(Cart)= 0.00024494 RMS(Int)= 0.00000249 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000249 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86290 -0.00038 0.00094 -0.00229 -0.00134 2.86155 R2 2.06003 -0.00021 -0.00011 -0.00014 -0.00025 2.05977 R3 2.51725 -0.00026 0.00092 -0.00186 -0.00094 2.51631 R4 2.07999 -0.00004 -0.00023 0.00030 0.00007 2.08006 R5 2.07262 -0.00024 -0.00035 0.00022 -0.00013 2.07248 R6 2.92726 -0.00046 -0.00009 -0.00072 -0.00081 2.92645 R7 2.08092 -0.00011 -0.00050 0.00067 0.00016 2.08108 R8 2.07935 -0.00005 -0.00017 0.00018 0.00001 2.07936 R9 2.86562 -0.00088 0.00005 -0.00159 -0.00153 2.86409 R10 2.06035 -0.00020 0.00005 -0.00041 -0.00036 2.05999 R11 2.51608 -0.00032 0.00074 -0.00161 -0.00087 2.51521 R12 2.04720 0.00013 0.00058 -0.00085 -0.00027 2.04693 R13 2.05207 -0.00028 0.00013 -0.00067 -0.00054 2.05153 R14 2.05129 -0.00025 0.00019 -0.00071 -0.00052 2.05077 R15 2.05496 -0.00022 -0.00001 -0.00034 -0.00035 2.05461 A1 2.01072 0.00005 -0.00153 0.00282 0.00129 2.01200 A2 2.18284 -0.00002 0.00070 -0.00125 -0.00054 2.18230 A3 2.08917 -0.00003 0.00088 -0.00160 -0.00071 2.08845 A4 1.88845 0.00038 0.00197 -0.00061 0.00136 1.88980 A5 1.92414 -0.00005 -0.00174 0.00124 -0.00049 1.92365 A6 1.98287 -0.00041 -0.00130 0.00115 -0.00014 1.98273 A7 1.86973 -0.00007 0.00063 -0.00098 -0.00035 1.86938 A8 1.87207 0.00012 0.00138 -0.00096 0.00042 1.87249 A9 1.92212 0.00005 -0.00069 -0.00006 -0.00074 1.92139 A10 1.89890 0.00045 0.00062 -0.00060 0.00003 1.89894 A11 1.89304 0.00039 0.00171 -0.00145 0.00026 1.89330 A12 2.03140 -0.00137 -0.00364 0.00279 -0.00085 2.03055 A13 1.84806 -0.00020 0.00118 -0.00171 -0.00052 1.84753 A14 1.89880 0.00028 -0.00055 0.00044 -0.00011 1.89870 A15 1.88511 0.00055 0.00110 0.00011 0.00120 1.88632 A16 1.99153 0.00039 -0.00092 0.00252 0.00160 1.99313 A17 2.21414 -0.00081 -0.00085 -0.00046 -0.00131 2.21283 A18 2.07741 0.00042 0.00179 -0.00206 -0.00027 2.07714 A19 2.13467 -0.00021 0.00080 -0.00206 -0.00127 2.13341 A20 2.11550 0.00006 0.00061 -0.00086 -0.00025 2.11525 A21 2.03276 0.00015 -0.00139 0.00290 0.00150 2.03426 A22 2.12821 -0.00003 0.00029 -0.00059 -0.00030 2.12791 A23 2.12378 -0.00007 0.00105 -0.00204 -0.00099 2.12278 A24 2.03120 0.00010 -0.00134 0.00263 0.00129 2.03249 D1 1.32069 -0.00003 -0.00024 -0.00570 -0.00594 1.31475 D2 -2.92304 0.00008 0.00068 -0.00654 -0.00585 -2.92890 D3 -0.75602 -0.00019 -0.00251 -0.00480 -0.00731 -0.76333 D4 -1.78801 -0.00012 -0.00235 -0.00472 -0.00707 -1.79508 D5 0.25144 0.00000 -0.00142 -0.00556 -0.00698 0.24446 D6 2.41846 -0.00027 -0.00462 -0.00381 -0.00844 2.41003 D7 3.10943 0.00002 0.00090 -0.00050 0.00040 3.10982 D8 -0.03026 -0.00002 0.00012 0.00021 0.00032 -0.02994 D9 0.00209 -0.00006 -0.00126 0.00045 -0.00081 0.00128 D10 -3.13760 -0.00010 -0.00205 0.00116 -0.00089 -3.13849 D11 0.91063 0.00020 0.01363 0.01129 0.02491 0.93555 D12 2.91322 0.00040 0.01626 0.00819 0.02445 2.93767 D13 -1.24112 0.00047 0.01651 0.00914 0.02565 -1.21547 D14 -1.17543 -0.00011 0.01102 0.01200 0.02302 -1.15241 D15 0.82716 0.00009 0.01366 0.00890 0.02256 0.84972 D16 2.95601 0.00016 0.01390 0.00985 0.02376 2.97976 D17 3.07875 -0.00013 0.00986 0.01374 0.02359 3.10234 D18 -1.20185 0.00007 0.01249 0.01064 0.02313 -1.17872 D19 0.92700 0.00014 0.01274 0.01159 0.02433 0.95133 D20 -3.12565 0.00003 -0.00420 0.01672 0.01252 -3.11313 D21 -0.00035 0.00012 -0.00275 0.01696 0.01421 0.01386 D22 1.00573 0.00021 -0.00194 0.01512 0.01318 1.01891 D23 -2.15215 0.00029 -0.00048 0.01535 0.01487 -2.13728 D24 -0.99264 0.00002 -0.00361 0.01684 0.01322 -0.97941 D25 2.13267 0.00011 -0.00216 0.01707 0.01491 2.14758 D26 0.04297 -0.00003 -0.00134 0.00117 -0.00017 0.04279 D27 -3.12388 -0.00004 -0.00063 -0.00028 -0.00091 -3.12479 D28 -3.11563 0.00006 0.00015 0.00145 0.00161 -3.11403 D29 0.00071 0.00005 0.00086 0.00001 0.00087 0.00157 Item Value Threshold Converged? Maximum Force 0.001368 0.000450 NO RMS Force 0.000310 0.000300 NO Maximum Displacement 0.074731 0.001800 NO RMS Displacement 0.023658 0.001200 NO Predicted change in Energy=-2.786387D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.410306 -0.197582 -0.408519 2 6 0 0.455109 -0.942212 0.500402 3 1 0 0.855919 -1.953536 0.668218 4 1 0 0.401636 -0.449898 1.478943 5 6 0 -0.966460 -1.103162 -0.092411 6 1 0 -0.885042 -1.561872 -1.090273 7 1 0 -1.522404 -1.824209 0.525476 8 6 0 -1.796336 0.160294 -0.202231 9 1 0 -2.799939 0.002734 -0.597550 10 6 0 -1.424546 1.390649 0.143516 11 1 0 -0.432245 1.610575 0.518048 12 1 0 -2.101753 2.232774 0.039623 13 1 0 1.373156 -0.485720 -1.459074 14 6 0 2.282444 0.725911 -0.008994 15 1 0 2.964890 1.208278 -0.701306 16 1 0 2.348834 1.035268 1.031205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514269 0.000000 3 H 2.133092 1.100721 0.000000 4 H 2.154900 1.096712 1.767647 0.000000 5 C 2.563009 1.548610 2.150060 2.183482 0.000000 6 H 2.755848 2.170307 2.505322 3.081055 1.101260 7 H 3.481242 2.165434 2.386111 2.549463 1.100348 8 C 3.233139 2.603502 3.501488 2.833684 1.515611 9 H 4.219244 3.562830 4.335258 3.842757 2.199958 10 C 3.295998 3.017070 4.081594 2.916491 2.546487 11 H 2.742800 2.702671 3.792730 2.421616 2.832387 12 H 4.294417 4.102487 5.164121 3.941488 3.526300 13 H 1.089986 2.211502 2.635790 3.094686 2.778994 14 C 1.331572 2.526117 3.110148 2.670940 3.729322 15 H 2.116341 3.516776 4.039854 3.751441 4.600981 16 H 2.115080 2.788974 3.360581 2.489532 4.102021 6 7 8 9 10 6 H 0.000000 7 H 1.756615 0.000000 8 C 2.141246 2.131396 0.000000 9 H 2.521428 2.496198 1.090101 0.000000 10 C 3.245101 3.238948 1.330993 2.089783 0.000000 11 H 3.585546 3.603643 2.117277 3.071756 1.083191 12 H 4.142027 4.126840 2.108778 2.422092 1.085623 13 H 2.528552 3.756895 3.470255 4.289001 3.730441 14 C 4.054144 4.611468 4.122343 5.167203 3.769205 15 H 4.758887 5.553088 4.900676 5.890446 4.473716 16 H 4.658730 4.839303 4.412413 5.498075 3.892645 11 12 13 14 15 11 H 0.000000 12 H 1.844798 0.000000 13 H 3.400431 4.659537 0.000000 14 C 2.903435 4.636181 2.097042 0.000000 15 H 3.631693 5.222015 2.444884 1.085223 0.000000 16 H 2.885950 4.714338 3.076824 1.087255 1.846904 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.407520 -0.211942 -0.413710 2 6 0 0.446855 -0.949627 0.495110 3 1 0 0.836913 -1.966009 0.657615 4 1 0 0.401797 -0.460740 1.475791 5 6 0 -0.978193 -1.092383 -0.094001 6 1 0 -0.904878 -1.547900 -1.093952 7 1 0 -1.540246 -1.809730 0.522664 8 6 0 -1.794315 0.180637 -0.196180 9 1 0 -2.800791 0.035830 -0.589064 10 6 0 -1.407846 1.405374 0.153396 11 1 0 -0.412041 1.612752 0.525780 12 1 0 -2.075970 2.255375 0.054975 13 1 0 1.364010 -0.495368 -1.465302 14 6 0 2.291057 0.700186 -0.013124 15 1 0 2.976731 1.177770 -0.705565 16 1 0 2.364010 1.004548 1.028109 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6047253 2.4025598 1.8586649 Standard basis: 3-21G* (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.7181021289 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+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=4907046. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.333450284 A.U. after 11 cycles Convg = 0.5596D-08 -V/T = 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000150766 -0.000278223 -0.000102239 2 6 -0.000003985 0.000020687 -0.000046266 3 1 -0.000115307 0.000020054 -0.000019724 4 1 0.000007699 0.000059575 -0.000168669 5 6 -0.000311038 -0.000138110 -0.000038520 6 1 0.000044547 0.000049285 0.000072882 7 1 0.000015061 0.000030097 -0.000103976 8 6 -0.000065793 -0.000355796 0.000021037 9 1 0.000062870 -0.000139411 0.000067108 10 6 0.000193449 0.000442819 0.000018250 11 1 -0.000006313 -0.000012466 0.000054156 12 1 0.000047512 -0.000047468 -0.000003746 13 1 -0.000069866 -0.000023039 0.000117836 14 6 0.000352697 0.000360443 0.000145669 15 1 -0.000023976 -0.000012576 0.000073809 16 1 0.000023209 0.000024128 -0.000087606 ------------------------------------------------------------------- Cartesian Forces: Max 0.000442819 RMS 0.000144975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000534396 RMS 0.000116846 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.81D-05 DEPred=-2.79D-05 R= 1.01D+00 SS= 1.41D+00 RLast= 8.15D-02 DXNew= 5.5539D-01 2.4445D-01 Trust test= 1.01D+00 RLast= 8.15D-02 DXMaxT set to 3.30D-01 ITU= 1 0 1 0 Eigenvalues --- 0.00359 0.00516 0.00646 0.01692 0.01727 Eigenvalues --- 0.03195 0.03201 0.03202 0.03226 0.03673 Eigenvalues --- 0.04346 0.05311 0.05397 0.09432 0.09904 Eigenvalues --- 0.12961 0.13273 0.14907 0.15996 0.16000 Eigenvalues --- 0.16000 0.16015 0.16254 0.21516 0.21999 Eigenvalues --- 0.22773 0.26689 0.28700 0.30876 0.31998 Eigenvalues --- 0.34531 0.35080 0.35099 0.35494 0.36259 Eigenvalues --- 0.36363 0.36574 0.36746 0.36810 0.37593 Eigenvalues --- 0.62916 0.69452 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.54792490D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.87845 0.05423 0.06732 Iteration 1 RMS(Cart)= 0.00362566 RMS(Int)= 0.00000610 Iteration 2 RMS(Cart)= 0.00000990 RMS(Int)= 0.00000033 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86155 0.00004 0.00031 -0.00046 -0.00016 2.86140 R2 2.05977 -0.00011 0.00001 -0.00029 -0.00027 2.05950 R3 2.51631 0.00053 0.00025 0.00031 0.00057 2.51687 R4 2.08006 -0.00006 -0.00004 -0.00008 -0.00012 2.07994 R5 2.07248 -0.00012 -0.00004 -0.00025 -0.00029 2.07219 R6 2.92645 0.00001 0.00008 -0.00016 -0.00008 2.92637 R7 2.08108 -0.00008 -0.00010 -0.00004 -0.00013 2.08095 R8 2.07936 -0.00009 -0.00003 -0.00016 -0.00019 2.07917 R9 2.86409 -0.00024 0.00019 -0.00109 -0.00090 2.86319 R10 2.05999 -0.00006 0.00005 -0.00024 -0.00019 2.05980 R11 2.51521 0.00043 0.00022 0.00022 0.00044 2.51565 R12 2.04693 0.00001 0.00012 -0.00017 -0.00005 2.04688 R13 2.05153 -0.00007 0.00009 -0.00032 -0.00023 2.05130 R14 2.05077 -0.00007 0.00009 -0.00033 -0.00024 2.05054 R15 2.05461 -0.00007 0.00004 -0.00026 -0.00022 2.05440 A1 2.01200 -0.00015 -0.00039 -0.00005 -0.00043 2.01157 A2 2.18230 0.00012 0.00017 0.00018 0.00035 2.18265 A3 2.08845 0.00003 0.00022 -0.00012 0.00010 2.08855 A4 1.88980 -0.00001 0.00013 0.00033 0.00046 1.89026 A5 1.92365 -0.00013 -0.00020 -0.00059 -0.00079 1.92285 A6 1.98273 0.00025 -0.00018 0.00123 0.00105 1.98378 A7 1.86938 0.00008 0.00014 0.00024 0.00038 1.86975 A8 1.87249 -0.00013 0.00016 -0.00076 -0.00061 1.87188 A9 1.92139 -0.00006 -0.00001 -0.00048 -0.00049 1.92090 A10 1.89894 0.00004 0.00009 -0.00011 -0.00002 1.89892 A11 1.89330 0.00011 0.00023 0.00016 0.00038 1.89368 A12 2.03055 -0.00028 -0.00044 -0.00056 -0.00100 2.02955 A13 1.84753 -0.00004 0.00024 -0.00032 -0.00008 1.84746 A14 1.89870 0.00012 -0.00007 0.00066 0.00059 1.89929 A15 1.88632 0.00006 0.00002 0.00018 0.00020 1.88652 A16 1.99313 -0.00012 -0.00033 -0.00009 -0.00042 1.99271 A17 2.21283 -0.00006 0.00003 -0.00038 -0.00035 2.21248 A18 2.07714 0.00018 0.00030 0.00047 0.00078 2.07791 A19 2.13341 -0.00001 0.00027 -0.00055 -0.00027 2.13313 A20 2.11525 0.00000 0.00012 -0.00018 -0.00006 2.11518 A21 2.03426 0.00001 -0.00039 0.00075 0.00035 2.03461 A22 2.12791 0.00002 0.00008 -0.00002 0.00006 2.12796 A23 2.12278 0.00004 0.00028 -0.00025 0.00003 2.12281 A24 2.03249 -0.00007 -0.00036 0.00028 -0.00008 2.03241 D1 1.31475 -0.00001 0.00069 -0.00223 -0.00154 1.31321 D2 -2.92890 0.00001 0.00081 -0.00208 -0.00126 -2.93016 D3 -0.76333 0.00000 0.00051 -0.00225 -0.00174 -0.76507 D4 -1.79508 -0.00002 0.00051 -0.00265 -0.00215 -1.79723 D5 0.24446 -0.00001 0.00063 -0.00250 -0.00187 0.24259 D6 2.41003 -0.00001 0.00033 -0.00268 -0.00235 2.40767 D7 3.10982 0.00001 0.00009 0.00022 0.00030 3.11013 D8 -0.02994 -0.00001 -0.00002 -0.00011 -0.00013 -0.03007 D9 0.00128 -0.00001 -0.00009 -0.00023 -0.00032 0.00096 D10 -3.13849 -0.00002 -0.00020 -0.00055 -0.00075 -3.13924 D11 0.93555 0.00000 -0.00098 -0.00453 -0.00551 0.93003 D12 2.93767 0.00003 -0.00052 -0.00489 -0.00541 2.93226 D13 -1.21547 0.00000 -0.00063 -0.00491 -0.00555 -1.22101 D14 -1.15241 -0.00006 -0.00114 -0.00517 -0.00631 -1.15872 D15 0.84972 -0.00002 -0.00069 -0.00552 -0.00621 0.84351 D16 2.97976 -0.00005 -0.00079 -0.00555 -0.00634 2.97342 D17 3.10234 -0.00004 -0.00138 -0.00478 -0.00616 3.09618 D18 -1.17872 -0.00001 -0.00093 -0.00513 -0.00606 -1.18478 D19 0.95133 -0.00004 -0.00104 -0.00516 -0.00620 0.94513 D20 -3.11313 0.00001 -0.00215 0.00760 0.00545 -3.10768 D21 0.01386 0.00001 -0.00214 0.00801 0.00587 0.01973 D22 1.01891 0.00005 -0.00189 0.00763 0.00573 1.02465 D23 -2.13728 0.00006 -0.00188 0.00804 0.00616 -2.13112 D24 -0.97941 0.00000 -0.00215 0.00756 0.00541 -0.97400 D25 2.14758 0.00001 -0.00214 0.00797 0.00583 2.15341 D26 0.04279 -0.00005 -0.00018 -0.00125 -0.00143 0.04136 D27 -3.12479 -0.00001 0.00002 -0.00045 -0.00044 -3.12523 D28 -3.11403 -0.00005 -0.00017 -0.00083 -0.00100 -3.11503 D29 0.00157 -0.00001 0.00002 -0.00003 -0.00001 0.00156 Item Value Threshold Converged? Maximum Force 0.000534 0.000450 NO RMS Force 0.000117 0.000300 YES Maximum Displacement 0.011280 0.001800 NO RMS Displacement 0.003625 0.001200 NO Predicted change in Energy=-2.223128D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.411917 -0.199212 -0.408280 2 6 0 0.454186 -0.941326 0.499892 3 1 0 0.853445 -1.952667 0.670853 4 1 0 0.399249 -0.446380 1.476852 5 6 0 -0.966683 -1.102916 -0.094314 6 1 0 -0.883818 -1.558506 -1.093410 7 1 0 -1.522132 -1.826533 0.520827 8 6 0 -1.797232 0.159859 -0.200269 9 1 0 -2.802187 0.001614 -0.591580 10 6 0 -1.423888 1.390354 0.144200 11 1 0 -0.430298 1.609712 0.515554 12 1 0 -2.101418 2.232406 0.043155 13 1 0 1.377634 -0.490694 -1.457860 14 6 0 2.282575 0.726335 -0.009282 15 1 0 2.966646 1.206768 -0.701140 16 1 0 2.345575 1.039476 1.029876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514186 0.000000 3 H 2.133313 1.100657 0.000000 4 H 2.154138 1.096558 1.767719 0.000000 5 C 2.563785 1.548567 2.149518 2.182974 0.000000 6 H 2.754538 2.170201 2.507204 3.080475 1.101190 7 H 3.481387 2.165609 2.383650 2.551571 1.100247 8 C 3.235867 2.602253 3.499673 2.829274 1.515137 9 H 4.222866 3.561518 4.333198 3.837747 2.199167 10 C 3.297535 3.015031 4.079142 2.910907 2.546040 11 H 2.742158 2.700066 3.789810 2.416559 2.831608 12 H 4.296519 4.100280 5.161401 3.935062 3.525747 13 H 1.089842 2.211022 2.635063 3.093822 2.780269 14 C 1.331872 2.526531 3.111599 2.670350 3.729755 15 H 2.116537 3.516994 4.041041 3.750743 4.601517 16 H 2.115268 2.789590 3.362777 2.489124 4.101792 6 7 8 9 10 6 H 0.000000 7 H 1.756429 0.000000 8 C 2.141215 2.131060 0.000000 9 H 2.523083 2.493615 1.090000 0.000000 10 C 3.243320 3.240350 1.331226 2.090378 0.000000 11 H 3.582185 3.605539 2.117306 3.072065 1.083163 12 H 4.140693 4.127800 2.108847 2.422890 1.085499 13 H 2.527293 3.756103 3.476281 4.296941 3.735433 14 C 4.052391 4.612369 4.123372 5.169051 3.768599 15 H 4.756752 5.553670 4.903206 5.894390 4.474940 16 H 4.656912 4.840692 4.410197 5.495974 3.887980 11 12 13 14 15 11 H 0.000000 12 H 1.844871 0.000000 13 H 3.402159 4.666060 0.000000 14 C 2.900946 4.635773 2.097250 0.000000 15 H 3.630694 5.224096 2.445192 1.085097 0.000000 16 H 2.880133 4.708763 3.076875 1.087142 1.846655 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.409220 -0.214521 -0.412479 2 6 0 0.445376 -0.948041 0.496208 3 1 0 0.833515 -1.964304 0.663553 4 1 0 0.398533 -0.455044 1.474574 5 6 0 -0.978727 -1.091894 -0.094805 6 1 0 -0.903564 -1.545798 -1.095276 7 1 0 -1.540840 -1.810737 0.519880 8 6 0 -1.795098 0.180528 -0.195404 9 1 0 -2.802768 0.034756 -0.584569 10 6 0 -1.406894 1.405792 0.151281 11 1 0 -0.409942 1.612855 0.520677 12 1 0 -2.075038 2.255764 0.054123 13 1 0 1.368986 -0.502863 -1.462715 14 6 0 2.291365 0.700011 -0.013313 15 1 0 2.979129 1.174420 -0.705666 16 1 0 2.360535 1.009710 1.026485 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6080737 2.4019333 1.8583026 Standard basis: 3-21G* (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.7245605927 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=4907046. SCF Done: E(RB3LYP) = -233.333453145 A.U. after 9 cycles Convg = 0.2158D-08 -V/T = 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000041287 -0.000063897 -0.000056862 2 6 0.000039879 -0.000065111 0.000076415 3 1 0.000007050 0.000025585 -0.000009909 4 1 -0.000003492 0.000004060 -0.000027166 5 6 -0.000113439 -0.000110129 -0.000027706 6 1 0.000015188 0.000034911 0.000009575 7 1 0.000023631 0.000010168 -0.000039756 8 6 -0.000067977 -0.000039462 0.000003830 9 1 -0.000007150 -0.000027070 0.000020109 10 6 0.000049654 0.000117219 -0.000011802 11 1 0.000001472 0.000024174 0.000009696 12 1 0.000010375 0.000020557 -0.000004906 13 1 -0.000014880 -0.000030866 0.000006855 14 6 0.000050546 0.000075949 0.000051375 15 1 0.000018476 0.000008225 0.000005576 16 1 0.000031955 0.000015687 -0.000005325 ------------------------------------------------------------------- Cartesian Forces: Max 0.000117219 RMS 0.000043466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000156958 RMS 0.000035794 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= -2.86D-06 DEPred=-2.22D-06 R= 1.29D+00 SS= 1.41D+00 RLast= 2.35D-02 DXNew= 5.5539D-01 7.0511D-02 Trust test= 1.29D+00 RLast= 2.35D-02 DXMaxT set to 3.30D-01 ITU= 1 1 0 1 0 Eigenvalues --- 0.00233 0.00505 0.00646 0.01698 0.01724 Eigenvalues --- 0.03192 0.03198 0.03202 0.03238 0.03693 Eigenvalues --- 0.04323 0.05302 0.05401 0.09517 0.09889 Eigenvalues --- 0.13084 0.13420 0.14978 0.15980 0.15997 Eigenvalues --- 0.16001 0.16017 0.16202 0.21737 0.21999 Eigenvalues --- 0.23013 0.26526 0.28696 0.30952 0.33993 Eigenvalues --- 0.34890 0.35081 0.35134 0.35778 0.36358 Eigenvalues --- 0.36493 0.36658 0.36802 0.37409 0.39019 Eigenvalues --- 0.62972 0.65900 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.88623426D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.37332 -0.32144 -0.02784 -0.02404 Iteration 1 RMS(Cart)= 0.00349577 RMS(Int)= 0.00000816 Iteration 2 RMS(Cart)= 0.00001402 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86140 0.00004 -0.00018 0.00010 -0.00008 2.86131 R2 2.05950 0.00000 -0.00011 0.00006 -0.00005 2.05945 R3 2.51687 0.00016 0.00011 0.00023 0.00035 2.51722 R4 2.07994 -0.00002 -0.00003 -0.00004 -0.00007 2.07987 R5 2.07219 -0.00002 -0.00010 -0.00002 -0.00011 2.07208 R6 2.92637 0.00010 -0.00007 0.00047 0.00040 2.92677 R7 2.08095 -0.00002 -0.00001 -0.00001 -0.00003 2.08092 R8 2.07917 -0.00004 -0.00006 -0.00011 -0.00017 2.07900 R9 2.86319 0.00008 -0.00042 0.00041 0.00000 2.86319 R10 2.05980 0.00000 -0.00009 0.00005 -0.00004 2.05976 R11 2.51565 0.00016 0.00008 0.00026 0.00034 2.51599 R12 2.04688 0.00001 -0.00007 0.00002 -0.00004 2.04684 R13 2.05130 0.00001 -0.00012 0.00006 -0.00006 2.05124 R14 2.05054 0.00001 -0.00013 0.00007 -0.00005 2.05048 R15 2.05440 0.00000 -0.00010 0.00005 -0.00005 2.05435 A1 2.01157 -0.00005 -0.00001 -0.00020 -0.00021 2.01136 A2 2.18265 0.00003 0.00006 0.00009 0.00015 2.18280 A3 2.08855 0.00002 -0.00005 0.00010 0.00005 2.08860 A4 1.89026 -0.00002 0.00014 -0.00031 -0.00017 1.89009 A5 1.92285 0.00000 -0.00023 0.00005 -0.00018 1.92268 A6 1.98378 0.00002 0.00045 -0.00001 0.00045 1.98423 A7 1.86975 0.00001 0.00009 0.00005 0.00014 1.86990 A8 1.87188 0.00002 -0.00028 0.00030 0.00002 1.87190 A9 1.92090 -0.00001 -0.00018 -0.00008 -0.00026 1.92064 A10 1.89892 0.00000 -0.00004 -0.00012 -0.00016 1.89876 A11 1.89368 -0.00001 0.00006 -0.00017 -0.00011 1.89358 A12 2.02955 0.00001 -0.00022 0.00028 0.00006 2.02961 A13 1.84746 0.00000 -0.00012 -0.00001 -0.00013 1.84733 A14 1.89929 -0.00001 0.00024 -0.00023 0.00001 1.89930 A15 1.88652 0.00001 0.00008 0.00023 0.00031 1.88683 A16 1.99271 -0.00005 -0.00003 -0.00024 -0.00026 1.99245 A17 2.21248 0.00005 -0.00015 0.00032 0.00016 2.21264 A18 2.07791 0.00001 0.00018 -0.00007 0.00011 2.07802 A19 2.13313 0.00002 -0.00021 0.00015 -0.00006 2.13307 A20 2.11518 0.00000 -0.00007 0.00000 -0.00007 2.11512 A21 2.03461 -0.00003 0.00029 -0.00015 0.00013 2.03474 A22 2.12796 0.00000 -0.00001 -0.00002 -0.00003 2.12794 A23 2.12281 0.00004 -0.00010 0.00022 0.00012 2.12293 A24 2.03241 -0.00004 0.00011 -0.00021 -0.00010 2.03231 D1 1.31321 0.00000 -0.00087 -0.00075 -0.00162 1.31159 D2 -2.93016 0.00000 -0.00081 -0.00084 -0.00165 -2.93181 D3 -0.76507 -0.00001 -0.00090 -0.00091 -0.00180 -0.76688 D4 -1.79723 0.00000 -0.00104 -0.00041 -0.00145 -1.79868 D5 0.24259 0.00000 -0.00098 -0.00050 -0.00148 0.24111 D6 2.40767 -0.00001 -0.00107 -0.00056 -0.00163 2.40604 D7 3.11013 0.00000 0.00009 -0.00028 -0.00019 3.10993 D8 -0.03007 0.00000 -0.00004 0.00014 0.00010 -0.02997 D9 0.00096 0.00000 -0.00009 0.00009 -0.00001 0.00095 D10 -3.13924 0.00001 -0.00022 0.00050 0.00028 -3.13896 D11 0.93003 -0.00001 -0.00150 -0.00111 -0.00261 0.92742 D12 2.93226 -0.00001 -0.00163 -0.00128 -0.00290 2.92935 D13 -1.22101 0.00000 -0.00163 -0.00091 -0.00254 -1.22355 D14 -1.15872 0.00000 -0.00175 -0.00092 -0.00268 -1.16139 D15 0.84351 0.00000 -0.00188 -0.00109 -0.00297 0.84054 D16 2.97342 0.00001 -0.00188 -0.00072 -0.00260 2.97082 D17 3.09618 -0.00001 -0.00161 -0.00111 -0.00272 3.09346 D18 -1.18478 -0.00001 -0.00173 -0.00128 -0.00301 -1.18779 D19 0.94513 0.00000 -0.00174 -0.00091 -0.00265 0.94249 D20 -3.10768 0.00001 0.00291 0.00418 0.00709 -3.10059 D21 0.01973 0.00003 0.00308 0.00501 0.00808 0.02781 D22 1.02465 0.00002 0.00293 0.00432 0.00725 1.03190 D23 -2.13112 0.00003 0.00310 0.00515 0.00824 -2.12288 D24 -0.97400 0.00001 0.00290 0.00434 0.00724 -0.96676 D25 2.15341 0.00002 0.00307 0.00516 0.00823 2.16164 D26 0.04136 -0.00001 -0.00047 -0.00048 -0.00095 0.04041 D27 -3.12523 -0.00001 -0.00018 -0.00071 -0.00089 -3.12612 D28 -3.11503 0.00000 -0.00030 0.00038 0.00009 -3.11494 D29 0.00156 0.00000 0.00000 0.00015 0.00015 0.00171 Item Value Threshold Converged? Maximum Force 0.000157 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.016496 0.001800 NO RMS Displacement 0.003496 0.001200 NO Predicted change in Energy=-6.655513D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412628 -0.199656 -0.407595 2 6 0 0.454027 -0.941768 0.499587 3 1 0 0.852966 -1.953232 0.670341 4 1 0 0.398710 -0.447076 1.476586 5 6 0 -0.966934 -1.102802 -0.095104 6 1 0 -0.883587 -1.555569 -1.095425 7 1 0 -1.521585 -1.828712 0.517894 8 6 0 -1.798460 0.159607 -0.197674 9 1 0 -2.805594 0.000326 -0.582851 10 6 0 -1.423220 1.391027 0.142085 11 1 0 -0.427509 1.611208 0.507153 12 1 0 -2.101492 2.232706 0.043278 13 1 0 1.379958 -0.491992 -1.456962 14 6 0 2.282403 0.726727 -0.007998 15 1 0 2.967231 1.206906 -0.699239 16 1 0 2.344030 1.040591 1.030997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514142 0.000000 3 H 2.133119 1.100622 0.000000 4 H 2.153923 1.096498 1.767735 0.000000 5 C 2.564301 1.548781 2.149692 2.182927 0.000000 6 H 2.753946 2.170260 2.508322 3.080306 1.101175 7 H 3.481373 2.165652 2.382696 2.552556 1.100158 8 C 3.237935 2.602480 3.499658 2.828210 1.515135 9 H 4.226595 3.561508 4.332660 3.835233 2.198967 10 C 3.297644 3.015592 4.079724 2.911863 2.546299 11 H 2.738995 2.700898 3.790974 2.420532 2.831880 12 H 4.297524 4.100754 5.161794 3.935304 3.525903 13 H 1.089816 2.210821 2.634076 3.093634 2.781303 14 C 1.332055 2.526752 3.112172 2.670226 3.730007 15 H 2.116663 3.517126 4.041328 3.750623 4.601889 16 H 2.115483 2.790027 3.363974 2.489171 4.101795 6 7 8 9 10 6 H 0.000000 7 H 1.756259 0.000000 8 C 2.141210 2.131223 0.000000 9 H 2.525401 2.491124 1.089977 0.000000 10 C 3.241152 3.243089 1.331404 2.090583 0.000000 11 H 3.578372 3.609733 2.117412 3.072188 1.083141 12 H 4.138958 4.129972 2.108940 2.423080 1.085468 13 H 2.526962 3.755772 3.480335 4.304101 3.736378 14 C 4.051526 4.612716 4.124445 5.171636 3.767686 15 H 4.755736 5.553904 4.905121 5.898718 4.474124 16 H 4.656096 4.841400 4.409761 5.495933 3.886533 11 12 13 14 15 11 H 0.000000 12 H 1.844901 0.000000 13 H 3.398255 4.668533 0.000000 14 C 2.896775 4.635638 2.097422 0.000000 15 H 3.625341 5.224514 2.445370 1.085069 0.000000 16 H 2.877750 4.707376 3.077042 1.087116 1.846554 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.409918 -0.215086 -0.412081 2 6 0 0.445189 -0.948599 0.495599 3 1 0 0.832903 -1.965046 0.662576 4 1 0 0.398094 -0.455973 1.474071 5 6 0 -0.979064 -1.091657 -0.095805 6 1 0 -0.903518 -1.542620 -1.097560 7 1 0 -1.540445 -1.812811 0.516679 8 6 0 -1.796270 0.180507 -0.192791 9 1 0 -2.806162 0.033871 -0.575760 10 6 0 -1.406007 1.406598 0.149309 11 1 0 -0.406888 1.614316 0.512363 12 1 0 -2.074802 2.256289 0.054550 13 1 0 1.371173 -0.504162 -1.462145 14 6 0 2.291326 0.700138 -0.012262 15 1 0 2.979845 1.174294 -0.703994 16 1 0 2.359246 1.010435 1.027412 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6081332 2.4017658 1.8575193 Standard basis: 3-21G* (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.7103427538 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=4907046. SCF Done: E(RB3LYP) = -233.333453982 A.U. after 8 cycles Convg = 0.4647D-08 -V/T = 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000058648 0.000060097 -0.000017319 2 6 -0.000005330 -0.000029579 0.000078312 3 1 0.000010062 0.000002880 -0.000010250 4 1 -0.000016954 0.000006657 0.000014680 5 6 0.000014353 -0.000081449 -0.000008014 6 1 0.000001830 0.000021840 -0.000020994 7 1 -0.000002400 0.000018099 0.000001242 8 6 0.000004507 0.000112142 0.000021508 9 1 -0.000024242 0.000000162 0.000005470 10 6 -0.000009701 -0.000094218 -0.000035662 11 1 0.000012719 0.000018462 0.000008405 12 1 -0.000008567 0.000033345 -0.000003747 13 1 -0.000002446 -0.000012037 -0.000021966 14 6 -0.000068799 -0.000079843 -0.000008058 15 1 0.000022879 0.000014117 -0.000017079 16 1 0.000013440 0.000009325 0.000013472 ------------------------------------------------------------------- Cartesian Forces: Max 0.000112142 RMS 0.000036018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000065124 RMS 0.000018466 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= -8.37D-07 DEPred=-6.66D-07 R= 1.26D+00 Trust test= 1.26D+00 RLast= 2.10D-02 DXMaxT set to 3.30D-01 ITU= 0 1 1 0 1 0 Eigenvalues --- 0.00172 0.00491 0.00653 0.01699 0.01725 Eigenvalues --- 0.03188 0.03198 0.03202 0.03234 0.03693 Eigenvalues --- 0.04361 0.05333 0.05401 0.09531 0.09930 Eigenvalues --- 0.13089 0.13405 0.14985 0.15980 0.16000 Eigenvalues --- 0.16001 0.16017 0.16258 0.21726 0.21999 Eigenvalues --- 0.23662 0.26443 0.28833 0.30960 0.33909 Eigenvalues --- 0.34916 0.35077 0.35104 0.35765 0.36360 Eigenvalues --- 0.36494 0.36655 0.36802 0.37587 0.39970 Eigenvalues --- 0.62975 0.71140 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-4.27232827D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.33921 -0.39372 0.05853 -0.00055 -0.00347 Iteration 1 RMS(Cart)= 0.00149130 RMS(Int)= 0.00000155 Iteration 2 RMS(Cart)= 0.00000269 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86131 0.00005 -0.00003 0.00016 0.00013 2.86144 R2 2.05945 0.00002 0.00000 0.00005 0.00005 2.05951 R3 2.51722 -0.00006 0.00008 -0.00012 -0.00004 2.51717 R4 2.07987 0.00000 -0.00001 0.00000 -0.00001 2.07986 R5 2.07208 0.00002 -0.00002 0.00005 0.00003 2.07211 R6 2.92677 0.00002 0.00014 -0.00001 0.00013 2.92690 R7 2.08092 0.00001 0.00000 0.00004 0.00005 2.08097 R8 2.07900 -0.00001 -0.00005 -0.00002 -0.00007 2.07893 R9 2.86319 0.00007 0.00004 0.00010 0.00014 2.86333 R10 2.05976 0.00002 -0.00001 0.00005 0.00005 2.05981 R11 2.51599 -0.00006 0.00008 -0.00014 -0.00005 2.51593 R12 2.04684 0.00002 -0.00002 0.00005 0.00004 2.04688 R13 2.05124 0.00003 -0.00001 0.00008 0.00007 2.05131 R14 2.05048 0.00003 -0.00001 0.00008 0.00007 2.05056 R15 2.05435 0.00002 -0.00001 0.00004 0.00003 2.05438 A1 2.01136 0.00000 -0.00003 0.00000 -0.00003 2.01133 A2 2.18280 0.00000 0.00003 0.00000 0.00002 2.18282 A3 2.08860 0.00000 0.00000 0.00001 0.00001 2.08861 A4 1.89009 -0.00001 -0.00009 -0.00007 -0.00016 1.88992 A5 1.92268 0.00003 -0.00001 0.00017 0.00016 1.92283 A6 1.98423 -0.00004 0.00010 -0.00017 -0.00007 1.98416 A7 1.86990 0.00000 0.00002 0.00016 0.00018 1.87008 A8 1.87190 0.00002 0.00003 -0.00002 0.00001 1.87191 A9 1.92064 0.00000 -0.00006 -0.00005 -0.00011 1.92053 A10 1.89876 0.00001 -0.00006 0.00010 0.00004 1.89880 A11 1.89358 0.00000 -0.00007 0.00006 -0.00001 1.89357 A12 2.02961 0.00001 0.00010 -0.00018 -0.00008 2.02953 A13 1.84733 0.00001 -0.00005 0.00024 0.00019 1.84752 A14 1.89930 -0.00001 -0.00002 -0.00009 -0.00011 1.89919 A15 1.88683 0.00000 0.00009 -0.00010 -0.00001 1.88682 A16 1.99245 -0.00001 -0.00005 -0.00001 -0.00006 1.99238 A17 2.21264 0.00001 0.00008 -0.00003 0.00005 2.21269 A18 2.07802 -0.00001 -0.00002 0.00004 0.00002 2.07804 A19 2.13307 0.00001 -0.00002 0.00006 0.00004 2.13311 A20 2.11512 0.00000 -0.00003 0.00001 -0.00002 2.11510 A21 2.03474 -0.00002 0.00004 -0.00006 -0.00002 2.03473 A22 2.12794 0.00000 -0.00002 0.00001 -0.00001 2.12793 A23 2.12293 0.00001 0.00003 0.00006 0.00009 2.12302 A24 2.03231 -0.00001 -0.00001 -0.00006 -0.00008 2.03224 D1 1.31159 0.00000 -0.00049 0.00016 -0.00033 1.31126 D2 -2.93181 0.00001 -0.00052 0.00041 -0.00011 -2.93192 D3 -0.76688 0.00000 -0.00053 0.00034 -0.00019 -0.76706 D4 -1.79868 0.00000 -0.00039 0.00011 -0.00028 -1.79896 D5 0.24111 0.00001 -0.00042 0.00036 -0.00006 0.24105 D6 2.40604 0.00000 -0.00042 0.00029 -0.00014 2.40590 D7 3.10993 0.00000 -0.00009 0.00015 0.00006 3.10999 D8 -0.02997 0.00000 0.00004 -0.00004 0.00000 -0.02997 D9 0.00095 0.00000 0.00002 0.00009 0.00011 0.00106 D10 -3.13896 0.00000 0.00015 -0.00009 0.00005 -3.13890 D11 0.92742 -0.00002 -0.00059 -0.00083 -0.00142 0.92600 D12 2.92935 0.00000 -0.00072 -0.00046 -0.00118 2.92818 D13 -1.22355 -0.00001 -0.00058 -0.00066 -0.00125 -1.22480 D14 -1.16139 0.00000 -0.00056 -0.00063 -0.00118 -1.16258 D15 0.84054 0.00001 -0.00068 -0.00026 -0.00094 0.83960 D16 2.97082 0.00001 -0.00055 -0.00046 -0.00101 2.96981 D17 3.09346 -0.00001 -0.00057 -0.00078 -0.00135 3.09211 D18 -1.18779 0.00000 -0.00070 -0.00041 -0.00111 -1.18890 D19 0.94249 0.00000 -0.00056 -0.00062 -0.00118 0.94131 D20 -3.10059 0.00001 0.00219 0.00120 0.00339 -3.09720 D21 0.02781 0.00001 0.00250 0.00113 0.00363 0.03144 D22 1.03190 0.00001 0.00221 0.00127 0.00348 1.03538 D23 -2.12288 0.00001 0.00252 0.00119 0.00372 -2.11916 D24 -0.96676 0.00000 0.00224 0.00108 0.00332 -0.96344 D25 2.16164 0.00001 0.00255 0.00101 0.00356 2.16520 D26 0.04041 0.00000 -0.00023 -0.00016 -0.00039 0.04002 D27 -3.12612 0.00000 -0.00028 -0.00001 -0.00029 -3.12641 D28 -3.11494 0.00000 0.00009 -0.00024 -0.00015 -3.11509 D29 0.00171 0.00000 0.00005 -0.00009 -0.00004 0.00167 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.007154 0.001800 NO RMS Displacement 0.001491 0.001200 NO Predicted change in Energy=-1.123218D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412814 -0.199723 -0.407263 2 6 0 0.453927 -0.941881 0.499692 3 1 0 0.852870 -1.953364 0.670291 4 1 0 0.398198 -0.447290 1.476734 5 6 0 -0.966919 -1.102819 -0.095480 6 1 0 -0.883225 -1.554197 -1.096427 7 1 0 -1.521371 -1.829624 0.516572 8 6 0 -1.798919 0.159478 -0.196649 9 1 0 -2.807061 -0.000247 -0.579065 10 6 0 -1.422921 1.391196 0.141074 11 1 0 -0.426314 1.611806 0.503486 12 1 0 -2.101558 2.232747 0.043279 13 1 0 1.380507 -0.492183 -1.456636 14 6 0 2.282396 0.726722 -0.007471 15 1 0 2.967389 1.206944 -0.698579 16 1 0 2.343758 1.040725 1.031517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514209 0.000000 3 H 2.133053 1.100617 0.000000 4 H 2.154108 1.096512 1.767862 0.000000 5 C 2.564356 1.548849 2.149758 2.182916 0.000000 6 H 2.753423 2.170369 2.508914 3.080332 1.101200 7 H 3.481305 2.165681 2.382427 2.552940 1.100123 8 C 3.238613 2.602537 3.499667 2.827667 1.515207 9 H 4.228079 3.561521 4.332511 3.834038 2.199010 10 C 3.297436 3.015694 4.079874 2.912129 2.546371 11 H 2.737425 2.701140 3.791382 2.422171 2.831997 12 H 4.297756 4.100863 5.161909 3.935247 3.525998 13 H 1.089844 2.210881 2.633869 3.093801 2.781372 14 C 1.332031 2.526805 3.112196 2.670463 3.730015 15 H 2.116668 3.517214 4.041354 3.750897 4.601904 16 H 2.115527 2.790166 3.364194 2.489500 4.101888 6 7 8 9 10 6 H 0.000000 7 H 1.756376 0.000000 8 C 2.141209 2.131254 0.000000 9 H 2.526573 2.489988 1.090002 0.000000 10 C 3.240064 3.244129 1.331375 2.090588 0.000000 11 H 3.576599 3.611477 2.117426 3.072229 1.083160 12 H 4.138141 4.130797 2.108934 2.423079 1.085505 13 H 2.526283 3.755422 3.481520 4.306723 3.736175 14 C 4.050872 4.612826 4.124886 5.172792 3.767354 15 H 4.754936 5.553945 4.905794 5.900498 4.473677 16 H 4.655661 4.841827 4.409848 5.496229 3.886333 11 12 13 14 15 11 H 0.000000 12 H 1.844939 0.000000 13 H 3.396094 4.669022 0.000000 14 C 2.895092 4.635702 2.097430 0.000000 15 H 3.622996 5.224639 2.445380 1.085108 0.000000 16 H 2.877195 4.707267 3.077103 1.087133 1.846558 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.410073 -0.215151 -0.411939 2 6 0 0.445076 -0.948793 0.495463 3 1 0 0.832749 -1.965305 0.662105 4 1 0 0.397657 -0.456411 1.474059 5 6 0 -0.979107 -1.091588 -0.096352 6 1 0 -0.903289 -1.541014 -1.098803 7 1 0 -1.540301 -1.813701 0.515109 8 6 0 -1.796723 0.180524 -0.191687 9 1 0 -2.807654 0.033561 -0.571852 10 6 0 -1.405616 1.406836 0.148538 11 1 0 -0.405569 1.614872 0.508904 12 1 0 -2.074735 2.256451 0.054965 13 1 0 1.371607 -0.504192 -1.462052 14 6 0 2.291364 0.700029 -0.011840 15 1 0 2.980030 1.174296 -0.703410 16 1 0 2.359104 1.010305 1.027871 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6085209 2.4017274 1.8573014 Standard basis: 3-21G* (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.7071162083 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=4907046. SCF Done: E(RB3LYP) = -233.333454127 A.U. after 7 cycles Convg = 0.6070D-08 -V/T = 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026753 0.000031645 -0.000003142 2 6 -0.000010918 -0.000019476 0.000021958 3 1 0.000006059 0.000001221 0.000001480 4 1 -0.000003817 0.000000871 -0.000000923 5 6 0.000021147 -0.000033918 0.000000445 6 1 -0.000002007 0.000006374 -0.000001220 7 1 -0.000007031 0.000008569 0.000000122 8 6 -0.000006421 0.000054446 0.000007651 9 1 -0.000005647 0.000006258 -0.000001474 10 6 -0.000008154 -0.000038638 -0.000009347 11 1 0.000002807 0.000009933 -0.000002214 12 1 0.000003344 0.000014520 -0.000001054 13 1 -0.000005286 -0.000006222 -0.000004205 14 6 -0.000026522 -0.000035398 -0.000008288 15 1 0.000009150 -0.000000108 -0.000003216 16 1 0.000006541 -0.000000078 0.000003426 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054446 RMS 0.000015751 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000039594 RMS 0.000008267 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -1.45D-07 DEPred=-1.12D-07 R= 1.29D+00 Trust test= 1.29D+00 RLast= 9.37D-03 DXMaxT set to 3.30D-01 ITU= 0 0 1 1 0 1 0 Eigenvalues --- 0.00171 0.00474 0.00653 0.01699 0.01725 Eigenvalues --- 0.03187 0.03198 0.03202 0.03251 0.03690 Eigenvalues --- 0.04370 0.05171 0.05396 0.09568 0.09884 Eigenvalues --- 0.12955 0.13423 0.14582 0.15989 0.16001 Eigenvalues --- 0.16013 0.16036 0.16240 0.21590 0.22002 Eigenvalues --- 0.23365 0.26274 0.28876 0.30649 0.33926 Eigenvalues --- 0.34940 0.35035 0.35086 0.35707 0.36360 Eigenvalues --- 0.36481 0.36656 0.36802 0.37582 0.37947 Eigenvalues --- 0.62982 0.69441 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-8.63157255D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.25132 -0.24231 -0.06029 0.04798 0.00329 Iteration 1 RMS(Cart)= 0.00041650 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86144 0.00002 0.00004 0.00004 0.00008 2.86152 R2 2.05951 0.00001 0.00003 -0.00001 0.00001 2.05952 R3 2.51717 -0.00003 -0.00003 -0.00001 -0.00004 2.51713 R4 2.07986 0.00000 0.00000 -0.00001 0.00000 2.07986 R5 2.07211 0.00000 0.00002 -0.00003 -0.00001 2.07210 R6 2.92690 0.00001 0.00004 -0.00001 0.00003 2.92693 R7 2.08097 0.00000 0.00002 -0.00002 0.00000 2.08096 R8 2.07893 0.00000 -0.00001 -0.00001 -0.00002 2.07891 R9 2.86333 0.00004 0.00009 0.00006 0.00015 2.86347 R10 2.05981 0.00001 0.00002 -0.00001 0.00002 2.05982 R11 2.51593 -0.00003 -0.00003 -0.00001 -0.00004 2.51589 R12 2.04688 0.00000 0.00001 0.00000 0.00001 2.04688 R13 2.05131 0.00001 0.00003 0.00000 0.00003 2.05134 R14 2.05056 0.00001 0.00003 0.00000 0.00003 2.05059 R15 2.05438 0.00001 0.00002 -0.00001 0.00001 2.05440 A1 2.01133 0.00000 0.00001 -0.00007 -0.00006 2.01127 A2 2.18282 0.00000 -0.00001 0.00003 0.00002 2.18284 A3 2.08861 0.00000 0.00000 0.00004 0.00004 2.08865 A4 1.88992 0.00000 -0.00007 0.00002 -0.00005 1.88988 A5 1.92283 0.00001 0.00008 -0.00007 0.00001 1.92285 A6 1.98416 -0.00001 -0.00007 0.00000 -0.00007 1.98409 A7 1.87008 0.00000 0.00003 0.00002 0.00005 1.87013 A8 1.87191 0.00001 0.00003 0.00004 0.00008 1.87199 A9 1.92053 0.00000 0.00000 -0.00001 -0.00002 1.92051 A10 1.89880 0.00000 0.00001 -0.00001 0.00000 1.89880 A11 1.89357 0.00000 -0.00002 0.00008 0.00006 1.89363 A12 2.02953 0.00001 0.00004 -0.00004 0.00000 2.02953 A13 1.84752 0.00000 0.00005 0.00002 0.00007 1.84758 A14 1.89919 -0.00001 -0.00006 0.00000 -0.00006 1.89913 A15 1.88682 -0.00001 -0.00001 -0.00004 -0.00005 1.88677 A16 1.99238 0.00000 0.00000 -0.00003 -0.00003 1.99235 A17 2.21269 0.00001 0.00004 0.00001 0.00005 2.21274 A18 2.07804 -0.00001 -0.00003 0.00002 -0.00002 2.07802 A19 2.13311 0.00001 0.00003 0.00003 0.00006 2.13317 A20 2.11510 0.00000 0.00000 0.00002 0.00002 2.11512 A21 2.03473 -0.00001 -0.00003 -0.00005 -0.00008 2.03465 A22 2.12793 0.00000 0.00000 0.00002 0.00002 2.12795 A23 2.12302 0.00000 0.00002 0.00002 0.00004 2.12306 A24 2.03224 -0.00001 -0.00002 -0.00004 -0.00006 2.03217 D1 1.31126 0.00000 0.00000 0.00042 0.00042 1.31168 D2 -2.93192 0.00000 0.00004 0.00042 0.00046 -2.93146 D3 -0.76706 0.00000 0.00005 0.00035 0.00040 -0.76667 D4 -1.79896 0.00000 0.00005 0.00044 0.00049 -1.79847 D5 0.24105 0.00000 0.00009 0.00044 0.00053 0.24158 D6 2.40590 0.00000 0.00010 0.00037 0.00047 2.40637 D7 3.10999 0.00000 0.00000 -0.00004 -0.00004 3.10995 D8 -0.02997 0.00000 0.00001 -0.00001 0.00000 -0.02998 D9 0.00106 0.00000 0.00005 -0.00002 0.00003 0.00109 D10 -3.13890 0.00000 0.00006 0.00001 0.00007 -3.13883 D11 0.92600 0.00000 -0.00018 0.00009 -0.00009 0.92591 D12 2.92818 0.00000 -0.00013 0.00014 0.00002 2.92819 D13 -1.22480 0.00000 -0.00014 0.00013 -0.00001 -1.22481 D14 -1.16258 0.00000 -0.00007 0.00003 -0.00004 -1.16262 D15 0.83960 0.00000 -0.00002 0.00009 0.00007 0.83966 D16 2.96981 0.00000 -0.00003 0.00007 0.00004 2.96985 D17 3.09211 0.00000 -0.00013 -0.00001 -0.00014 3.09197 D18 -1.18890 0.00000 -0.00007 0.00004 -0.00003 -1.18893 D19 0.94131 0.00000 -0.00008 0.00003 -0.00006 0.94125 D20 -3.09720 0.00000 0.00060 0.00000 0.00059 -3.09661 D21 0.03144 0.00000 0.00064 0.00006 0.00070 0.03214 D22 1.03538 0.00000 0.00060 0.00004 0.00064 1.03603 D23 -2.11916 0.00000 0.00064 0.00010 0.00075 -2.11841 D24 -0.96344 0.00000 0.00058 0.00004 0.00062 -0.96282 D25 2.16520 0.00000 0.00062 0.00011 0.00073 2.16593 D26 0.04002 0.00000 -0.00003 0.00000 -0.00003 0.03998 D27 -3.12641 0.00000 -0.00005 -0.00006 -0.00011 -3.12652 D28 -3.11509 0.00000 0.00001 0.00006 0.00007 -3.11502 D29 0.00167 0.00000 -0.00001 0.00001 0.00000 0.00166 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001755 0.001800 YES RMS Displacement 0.000417 0.001200 YES Predicted change in Energy=-1.425215D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5142 -DE/DX = 0.0 ! ! R2 R(1,13) 1.0898 -DE/DX = 0.0 ! ! R3 R(1,14) 1.332 -DE/DX = 0.0 ! ! R4 R(2,3) 1.1006 -DE/DX = 0.0 ! ! R5 R(2,4) 1.0965 -DE/DX = 0.0 ! ! R6 R(2,5) 1.5488 -DE/DX = 0.0 ! ! R7 R(5,6) 1.1012 -DE/DX = 0.0 ! ! R8 R(5,7) 1.1001 -DE/DX = 0.0 ! ! R9 R(5,8) 1.5152 -DE/DX = 0.0 ! ! R10 R(8,9) 1.09 -DE/DX = 0.0 ! ! R11 R(8,10) 1.3314 -DE/DX = 0.0 ! ! R12 R(10,11) 1.0832 -DE/DX = 0.0 ! ! R13 R(10,12) 1.0855 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0851 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0871 -DE/DX = 0.0 ! ! A1 A(2,1,13) 115.2407 -DE/DX = 0.0 ! ! A2 A(2,1,14) 125.0665 -DE/DX = 0.0 ! ! A3 A(13,1,14) 119.6687 -DE/DX = 0.0 ! ! A4 A(1,2,3) 108.2847 -DE/DX = 0.0 ! ! A5 A(1,2,4) 110.1703 -DE/DX = 0.0 ! ! A6 A(1,2,5) 113.6839 -DE/DX = 0.0 ! ! A7 A(3,2,4) 107.1477 -DE/DX = 0.0 ! ! A8 A(3,2,5) 107.2526 -DE/DX = 0.0 ! ! A9 A(4,2,5) 110.0381 -DE/DX = 0.0 ! ! A10 A(2,5,6) 108.7932 -DE/DX = 0.0 ! ! A11 A(2,5,7) 108.4937 -DE/DX = 0.0 ! ! A12 A(2,5,8) 116.2835 -DE/DX = 0.0 ! ! A13 A(6,5,7) 105.8549 -DE/DX = 0.0 ! ! A14 A(6,5,8) 108.8155 -DE/DX = 0.0 ! ! A15 A(7,5,8) 108.1069 -DE/DX = 0.0 ! ! A16 A(5,8,9) 114.1552 -DE/DX = 0.0 ! ! A17 A(5,8,10) 126.778 -DE/DX = 0.0 ! ! A18 A(9,8,10) 119.0628 -DE/DX = 0.0 ! ! A19 A(8,10,11) 122.2183 -DE/DX = 0.0 ! ! A20 A(8,10,12) 121.1861 -DE/DX = 0.0 ! ! A21 A(11,10,12) 116.5813 -DE/DX = 0.0 ! ! A22 A(1,14,15) 121.9212 -DE/DX = 0.0 ! ! A23 A(1,14,16) 121.6401 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.4386 -DE/DX = 0.0 ! ! D1 D(13,1,2,3) 75.1296 -DE/DX = 0.0 ! ! D2 D(13,1,2,4) -167.9868 -DE/DX = 0.0 ! ! D3 D(13,1,2,5) -43.9496 -DE/DX = 0.0 ! ! D4 D(14,1,2,3) -103.0727 -DE/DX = 0.0 ! ! D5 D(14,1,2,4) 13.8109 -DE/DX = 0.0 ! ! D6 D(14,1,2,5) 137.8481 -DE/DX = 0.0 ! ! D7 D(2,1,14,15) 178.1894 -DE/DX = 0.0 ! ! D8 D(2,1,14,16) -1.7174 -DE/DX = 0.0 ! ! D9 D(13,1,14,15) 0.0608 -DE/DX = 0.0 ! ! D10 D(13,1,14,16) -179.8459 -DE/DX = 0.0 ! ! D11 D(1,2,5,6) 53.0561 -DE/DX = 0.0 ! ! D12 D(1,2,5,7) 167.7722 -DE/DX = 0.0 ! ! D13 D(1,2,5,8) -70.1758 -DE/DX = 0.0 ! ! D14 D(3,2,5,6) -66.6107 -DE/DX = 0.0 ! ! D15 D(3,2,5,7) 48.1054 -DE/DX = 0.0 ! ! D16 D(3,2,5,8) 170.1574 -DE/DX = 0.0 ! ! D17 D(4,2,5,6) 177.1649 -DE/DX = 0.0 ! ! D18 D(4,2,5,7) -68.119 -DE/DX = 0.0 ! ! D19 D(4,2,5,8) 53.933 -DE/DX = 0.0 ! ! D20 D(2,5,8,9) -177.4566 -DE/DX = 0.0 ! ! D21 D(2,5,8,10) 1.8015 -DE/DX = 0.0 ! ! D22 D(6,5,8,9) 59.323 -DE/DX = 0.0 ! ! D23 D(6,5,8,10) -121.4189 -DE/DX = 0.0 ! ! D24 D(7,5,8,9) -55.2011 -DE/DX = 0.0 ! ! D25 D(7,5,8,10) 124.057 -DE/DX = 0.0 ! ! D26 D(5,8,10,11) 2.2929 -DE/DX = 0.0 ! ! D27 D(5,8,10,12) -179.1299 -DE/DX = 0.0 ! ! D28 D(9,8,10,11) -178.4815 -DE/DX = 0.0 ! ! D29 D(9,8,10,12) 0.0957 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412814 -0.199723 -0.407263 2 6 0 0.453927 -0.941881 0.499692 3 1 0 0.852870 -1.953364 0.670291 4 1 0 0.398198 -0.447290 1.476734 5 6 0 -0.966919 -1.102819 -0.095480 6 1 0 -0.883225 -1.554197 -1.096427 7 1 0 -1.521371 -1.829624 0.516572 8 6 0 -1.798919 0.159478 -0.196649 9 1 0 -2.807061 -0.000247 -0.579065 10 6 0 -1.422921 1.391196 0.141074 11 1 0 -0.426314 1.611806 0.503486 12 1 0 -2.101558 2.232747 0.043279 13 1 0 1.380507 -0.492183 -1.456636 14 6 0 2.282396 0.726722 -0.007471 15 1 0 2.967389 1.206944 -0.698579 16 1 0 2.343758 1.040725 1.031517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514209 0.000000 3 H 2.133053 1.100617 0.000000 4 H 2.154108 1.096512 1.767862 0.000000 5 C 2.564356 1.548849 2.149758 2.182916 0.000000 6 H 2.753423 2.170369 2.508914 3.080332 1.101200 7 H 3.481305 2.165681 2.382427 2.552940 1.100123 8 C 3.238613 2.602537 3.499667 2.827667 1.515207 9 H 4.228079 3.561521 4.332511 3.834038 2.199010 10 C 3.297436 3.015694 4.079874 2.912129 2.546371 11 H 2.737425 2.701140 3.791382 2.422171 2.831997 12 H 4.297756 4.100863 5.161909 3.935247 3.525998 13 H 1.089844 2.210881 2.633869 3.093801 2.781372 14 C 1.332031 2.526805 3.112196 2.670463 3.730015 15 H 2.116668 3.517214 4.041354 3.750897 4.601904 16 H 2.115527 2.790166 3.364194 2.489500 4.101888 6 7 8 9 10 6 H 0.000000 7 H 1.756376 0.000000 8 C 2.141209 2.131254 0.000000 9 H 2.526573 2.489988 1.090002 0.000000 10 C 3.240064 3.244129 1.331375 2.090588 0.000000 11 H 3.576599 3.611477 2.117426 3.072229 1.083160 12 H 4.138141 4.130797 2.108934 2.423079 1.085505 13 H 2.526283 3.755422 3.481520 4.306723 3.736175 14 C 4.050872 4.612826 4.124886 5.172792 3.767354 15 H 4.754936 5.553945 4.905794 5.900498 4.473677 16 H 4.655661 4.841827 4.409848 5.496229 3.886333 11 12 13 14 15 11 H 0.000000 12 H 1.844939 0.000000 13 H 3.396094 4.669022 0.000000 14 C 2.895092 4.635702 2.097430 0.000000 15 H 3.622996 5.224639 2.445380 1.085108 0.000000 16 H 2.877195 4.707267 3.077103 1.087133 1.846558 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.410073 -0.215151 -0.411939 2 6 0 0.445076 -0.948793 0.495463 3 1 0 0.832749 -1.965305 0.662105 4 1 0 0.397657 -0.456411 1.474059 5 6 0 -0.979107 -1.091588 -0.096352 6 1 0 -0.903289 -1.541014 -1.098803 7 1 0 -1.540301 -1.813701 0.515109 8 6 0 -1.796723 0.180524 -0.191687 9 1 0 -2.807654 0.033561 -0.571852 10 6 0 -1.405616 1.406836 0.148538 11 1 0 -0.405569 1.614872 0.508904 12 1 0 -2.074735 2.256451 0.054965 13 1 0 1.371607 -0.504192 -1.462052 14 6 0 2.291364 0.700029 -0.011840 15 1 0 2.980030 1.174296 -0.703410 16 1 0 2.359104 1.010305 1.027871 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6085209 2.4017274 1.8573014 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.12520 -10.12417 -10.12287 -10.12026 -10.10996 Alpha occ. eigenvalues -- -10.10420 -0.81171 -0.76596 -0.71339 -0.63995 Alpha occ. eigenvalues -- -0.55789 -0.53396 -0.47887 -0.45835 -0.44868 Alpha occ. eigenvalues -- -0.40964 -0.39502 -0.38828 -0.34357 -0.33986 Alpha occ. eigenvalues -- -0.33318 -0.25634 -0.24567 Alpha virt. eigenvalues -- 0.02638 0.03584 0.12260 0.13773 0.14923 Alpha virt. eigenvalues -- 0.16831 0.18635 0.19014 0.19757 0.20722 Alpha virt. eigenvalues -- 0.22191 0.22873 0.24582 0.32662 0.33960 Alpha virt. eigenvalues -- 0.40964 0.42817 0.65585 0.66773 0.70337 Alpha virt. eigenvalues -- 0.71835 0.72379 0.76377 0.77021 0.78743 Alpha virt. eigenvalues -- 0.81209 0.82098 0.84418 0.84543 0.86554 Alpha virt. eigenvalues -- 0.90368 0.95525 1.00248 1.03636 1.05021 Alpha virt. eigenvalues -- 1.07397 1.08491 1.09115 1.12189 1.14015 Alpha virt. eigenvalues -- 1.15273 1.20341 1.32042 1.37260 1.41294 Alpha virt. eigenvalues -- 1.45992 1.50923 1.74804 1.77509 1.99480 Alpha virt. eigenvalues -- 2.28547 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.139928 0.300317 -0.045966 -0.045868 -0.069353 -0.003788 2 C 0.300317 5.394568 0.364388 0.370300 0.270549 -0.042112 3 H -0.045966 0.364388 0.541979 -0.026895 -0.041641 -0.001105 4 H -0.045868 0.370300 -0.026895 0.533055 -0.038470 0.003794 5 C -0.069353 0.270549 -0.041641 -0.038470 5.390881 0.360836 6 H -0.003788 -0.042112 -0.001105 0.003794 0.360836 0.555390 7 H 0.003718 -0.036473 -0.002873 -0.001773 0.363568 -0.032113 8 C 0.002271 -0.062217 0.003751 -0.002867 0.299216 -0.044913 9 H -0.000065 0.002951 -0.000055 0.000028 -0.048451 -0.000441 10 C -0.002756 -0.005373 0.000020 0.003071 -0.067287 0.001141 11 H 0.002721 0.000944 0.000114 0.001216 -0.008541 0.000114 12 H 0.000056 -0.000020 0.000000 -0.000038 0.003744 -0.000073 13 H 0.382885 -0.049478 0.000229 0.003134 -0.001511 0.004108 14 C 0.567199 -0.072431 -0.000286 -0.001442 0.002185 0.000093 15 H -0.043234 0.003530 -0.000097 0.000025 -0.000086 0.000001 16 H -0.051638 -0.005647 0.000161 0.004340 0.000069 0.000007 7 8 9 10 11 12 1 C 0.003718 0.002271 -0.000065 -0.002756 0.002721 0.000056 2 C -0.036473 -0.062217 0.002951 -0.005373 0.000944 -0.000020 3 H -0.002873 0.003751 -0.000055 0.000020 0.000114 0.000000 4 H -0.001773 -0.002867 0.000028 0.003071 0.001216 -0.000038 5 C 0.363568 0.299216 -0.048451 -0.067287 -0.008541 0.003744 6 H -0.032113 -0.044913 -0.000441 0.001141 0.000114 -0.000073 7 H 0.548675 -0.045465 -0.000902 0.001251 0.000092 -0.000074 8 C -0.045465 5.127796 0.385893 0.575195 -0.045492 -0.045050 9 H -0.000902 0.385893 0.533220 -0.048497 0.003333 -0.005530 10 C 0.001251 0.575195 -0.048497 5.173410 0.378282 0.378060 11 H 0.000092 -0.045492 0.003333 0.378282 0.497230 -0.029415 12 H -0.000074 -0.045050 -0.005530 0.378060 -0.029415 0.519781 13 H 0.000001 0.000047 -0.000008 -0.000012 0.000112 -0.000001 14 C -0.000069 0.000190 -0.000002 -0.002060 0.003881 0.000023 15 H 0.000001 -0.000002 0.000000 0.000018 -0.000005 0.000000 16 H 0.000000 -0.000011 0.000000 -0.000066 0.000604 0.000000 13 14 15 16 1 C 0.382885 0.567199 -0.043234 -0.051638 2 C -0.049478 -0.072431 0.003530 -0.005647 3 H 0.000229 -0.000286 -0.000097 0.000161 4 H 0.003134 -0.001442 0.000025 0.004340 5 C -0.001511 0.002185 -0.000086 0.000069 6 H 0.004108 0.000093 0.000001 0.000007 7 H 0.000001 -0.000069 0.000001 0.000000 8 C 0.000047 0.000190 -0.000002 -0.000011 9 H -0.000008 -0.000002 0.000000 0.000000 10 C -0.000012 -0.002060 0.000018 -0.000066 11 H 0.000112 0.003881 -0.000005 0.000604 12 H -0.000001 0.000023 0.000000 0.000000 13 H 0.524486 -0.044166 -0.004658 0.003527 14 C -0.044166 5.167197 0.378961 0.382529 15 H -0.004658 0.378961 0.513156 -0.030358 16 H 0.003527 0.382529 -0.030358 0.520105 Mulliken atomic charges: 1 1 C -0.136426 2 C -0.433796 3 H 0.208275 4 H 0.198392 5 C -0.415706 6 H 0.199062 7 H 0.202437 8 C -0.148342 9 H 0.178526 10 C -0.384397 11 H 0.194809 12 H 0.178536 13 H 0.181305 14 C -0.381803 15 H 0.182749 16 H 0.176379 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.044879 2 C -0.027129 5 C -0.014207 8 C 0.030184 10 C -0.011052 14 C -0.022675 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 704.2845 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1005 Y= -0.5605 Z= -0.0333 Tot= 0.5704 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.2768 YY= -37.1974 ZZ= -38.4256 XY= 1.4808 XZ= 0.5562 YZ= 0.8044 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3102 YY= 0.7692 ZZ= -0.4590 XY= 1.4808 XZ= 0.5562 YZ= 0.8044 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.0072 YYY= -0.2088 ZZZ= -0.5803 XYY= -1.6878 XXY= 4.7553 XXZ= -4.0637 XZZ= 4.1977 YZZ= -1.7530 YYZ= 1.3193 XYZ= 0.5130 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -600.8728 YYYY= -262.6039 ZZZZ= -87.3388 XXXY= 15.1543 XXXZ= 3.0046 YYYX= -5.6645 YYYZ= -0.0422 ZZZX= 0.0595 ZZZY= 2.8806 XXYY= -137.3991 XXZZ= -115.1443 YYZZ= -60.6371 XXYZ= -2.4656 YYXZ= -0.1652 ZZXY= 4.8664 N-N= 2.197071162083D+02 E-N=-9.785777372830D+02 KE= 2.311742803822D+02 1|1|UNPC-CHWS-LAP10|FOpt|RB3LYP|3-21G*|C6H10|CG507|14-Feb-2011|0||# op t b3lyp/3-21g* geom=connectivity||cis 2 opt 2||0,1|C,1.4128138373,-0.1 99723104,-0.4072627362|C,0.4539270506,-0.9418805846,0.4996915487|H,0.8 528696353,-1.9533637889,0.6702905319|H,0.3981977297,-0.447290397,1.476 7341729|C,-0.9669190305,-1.1028193091,-0.0954802397|H,-0.8832246523,-1 .5541965148,-1.0964272206|H,-1.5213707708,-1.8296243158,0.516571656|C, -1.7989192114,0.1594778888,-0.1966488368|H,-2.8070611803,-0.000246832, -0.579065272|C,-1.4229206773,1.3911958237,0.1410738013|H,-0.4263142813 ,1.6118064648,0.5034858713|H,-2.1015575706,2.2327472464,0.0432788084|H ,1.3805070489,-0.4921832615,-1.4566360147|C,2.2823955601,0.7267220799, -0.0074707633|H,2.9673894924,1.2069444154,-0.6985786536|H,2.3437575801 ,1.0407252588,1.0315170564||Version=IA32W-G09RevB.01|State=1-A|HF=-233 .3334541|RMSD=6.070e-009|RMSF=1.575e-005|Dipole=-0.0369636,-0.2210036, -0.0125563|Quadrupole=-0.2581402,0.6006719,-0.3425318,1.0909222,0.4037 217,0.6030091|PG=C01 [X(C6H10)]||@ A successful marriage requires falling in love many times, always with the same person. -- Mignon McLaughlin Job cpu time: 0 days 0 hours 7 minutes 42.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 14 15:37:45 2011.