Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/66913/Gau-18829.inp -scrdir=/home/scan-user-1/run/66913/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 18830. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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 C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 26-Nov-2012 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3008564.cx1b/rwf -------------------------------------- # opt b3lyp/6-31g(d) geom=connectivity -------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 2.95638 0.21908 0.1461 H 2.97497 1.29355 0.1532 H 3.87314 -0.27433 0.40732 C 1.8702 -0.45419 -0.16883 H 1.89039 -1.53093 -0.16458 C 0.54377 0.16934 -0.52732 H 0.20971 -0.19864 -1.49246 H 0.64913 1.24629 -0.60317 C -0.54391 -0.16945 0.52785 H -0.20999 0.19849 1.49302 H -0.64944 -1.24638 0.60362 C -1.87023 0.45425 0.16899 H -1.89037 1.53097 0.16496 C -2.95619 -0.21901 -0.14672 H -2.97471 -1.29347 -0.15404 H -3.87287 0.27437 -0.40832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0747 estimate D2E/DX2 ! ! R2 R(1,3) 1.0734 estimate D2E/DX2 ! ! R3 R(1,4) 1.3161 estimate D2E/DX2 ! ! R4 R(4,5) 1.0769 estimate D2E/DX2 ! ! R5 R(4,6) 1.5089 estimate D2E/DX2 ! ! R6 R(6,7) 1.0856 estimate D2E/DX2 ! ! R7 R(6,8) 1.0848 estimate D2E/DX2 ! ! R8 R(6,9) 1.5528 estimate D2E/DX2 ! ! R9 R(9,10) 1.0856 estimate D2E/DX2 ! ! R10 R(9,11) 1.0847 estimate D2E/DX2 ! ! R11 R(9,12) 1.5089 estimate D2E/DX2 ! ! R12 R(12,13) 1.0769 estimate D2E/DX2 ! ! R13 R(12,14) 1.3162 estimate D2E/DX2 ! ! R14 R(14,15) 1.0747 estimate D2E/DX2 ! ! R15 R(14,16) 1.0734 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.3089 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.8244 estimate D2E/DX2 ! ! A3 A(3,1,4) 121.8664 estimate D2E/DX2 ! ! A4 A(1,4,5) 119.6725 estimate D2E/DX2 ! ! A5 A(1,4,6) 124.8156 estimate D2E/DX2 ! ! A6 A(5,4,6) 115.5041 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.9784 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.9681 estimate D2E/DX2 ! ! A9 A(4,6,9) 111.3557 estimate D2E/DX2 ! ! A10 A(7,6,8) 107.7133 estimate D2E/DX2 ! ! A11 A(7,6,9) 108.3382 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4 estimate D2E/DX2 ! ! A13 A(6,9,10) 108.3456 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4034 estimate D2E/DX2 ! ! A15 A(6,9,12) 111.34 estimate D2E/DX2 ! ! A16 A(10,9,11) 107.7175 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.982 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.9661 estimate D2E/DX2 ! ! A19 A(9,12,13) 115.5049 estimate D2E/DX2 ! ! A20 A(9,12,14) 124.8101 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.677 estimate D2E/DX2 ! ! A22 A(12,14,15) 121.823 estimate D2E/DX2 ! ! A23 A(12,14,16) 121.8691 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.3077 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -179.991 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -1.0562 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.1827 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 179.1174 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 125.2225 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 6.7632 estimate D2E/DX2 ! ! D7 D(1,4,6,9) -114.6716 estimate D2E/DX2 ! ! D8 D(5,4,6,7) -55.803 estimate D2E/DX2 ! ! D9 D(5,4,6,8) -174.2622 estimate D2E/DX2 ! ! D10 D(5,4,6,9) 64.3029 estimate D2E/DX2 ! ! D11 D(4,6,9,10) 58.9315 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -58.2444 estimate D2E/DX2 ! ! D13 D(4,6,9,12) -179.999 estimate D2E/DX2 ! ! D14 D(7,6,9,10) -179.9986 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 62.8256 estimate D2E/DX2 ! ! D16 D(7,6,9,12) -58.9291 estimate D2E/DX2 ! ! D17 D(8,6,9,10) -62.8338 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 179.9904 estimate D2E/DX2 ! ! D19 D(8,6,9,12) 58.2357 estimate D2E/DX2 ! ! D20 D(6,9,12,13) -64.322 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 114.6383 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 55.7854 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -125.2543 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 174.2507 estimate D2E/DX2 ! ! D25 D(11,9,12,14) -6.789 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 1.0706 estimate D2E/DX2 ! ! D27 D(9,12,14,16) -179.1083 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 179.9905 estimate D2E/DX2 ! ! D29 D(13,12,14,16) -0.1883 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.956377 0.219078 0.146099 2 1 0 2.974970 1.293547 0.153204 3 1 0 3.873139 -0.274328 0.407321 4 6 0 1.870202 -0.454193 -0.168830 5 1 0 1.890385 -1.530935 -0.164581 6 6 0 0.543769 0.169338 -0.527321 7 1 0 0.209707 -0.198642 -1.492458 8 1 0 0.649131 1.246293 -0.603173 9 6 0 -0.543912 -0.169450 0.527852 10 1 0 -0.209989 0.198494 1.493016 11 1 0 -0.649439 -1.246383 0.603625 12 6 0 -1.870233 0.454248 0.168995 13 1 0 -1.890374 1.530974 0.164965 14 6 0 -2.956194 -0.219006 -0.146720 15 1 0 -2.974712 -1.293474 -0.154043 16 1 0 -3.872866 0.274370 -0.408319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074654 0.000000 3 H 1.073378 1.824696 0.000000 4 C 1.316150 2.092561 2.091903 0.000000 5 H 2.072535 3.042204 2.416081 1.076939 0.000000 6 C 2.505324 2.763639 3.486417 1.508884 2.199064 7 H 3.225454 3.547043 4.127423 2.138817 2.522487 8 H 2.634381 2.446195 3.705080 2.138065 3.073446 9 C 3.542416 3.829263 4.419940 2.528714 2.873832 10 H 3.441000 3.624666 4.251380 2.741337 3.185926 11 H 3.919032 4.448647 4.630026 2.751880 2.668673 12 C 4.832390 4.917384 5.794304 3.863968 4.265498 13 H 5.021198 4.871148 6.044497 4.265471 4.876272 14 C 5.936005 6.128334 6.851994 4.832174 5.021037 15 H 6.128272 6.495060 6.945996 4.917093 4.870901 16 H 6.851934 6.945998 7.808133 5.794048 6.044303 6 7 8 9 10 6 C 0.000000 7 H 1.085585 0.000000 8 H 1.084752 1.752643 0.000000 9 C 1.552809 2.156489 2.169538 0.000000 10 H 2.156563 3.040874 2.495992 1.085555 0.000000 11 H 2.169573 2.495888 3.058770 1.084741 1.752656 12 C 2.528525 2.740957 2.751504 1.508942 2.138890 13 H 2.873738 3.185744 2.668364 2.199111 2.522482 14 C 3.541950 3.440110 3.918395 2.505316 3.225629 15 H 3.828690 3.623609 4.447963 2.763548 3.547177 16 H 4.419487 4.250471 4.629369 3.486449 4.127651 11 12 13 14 15 11 H 0.000000 12 C 2.138081 0.000000 13 H 3.073444 1.076922 0.000000 14 C 2.634320 1.316153 2.072571 0.000000 15 H 2.446053 2.092549 3.042214 1.074653 0.000000 16 H 3.705025 2.091934 2.416192 1.073378 1.824684 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.956377 0.219078 0.146099 2 1 0 2.974970 1.293547 0.153204 3 1 0 3.873139 -0.274328 0.407321 4 6 0 1.870202 -0.454193 -0.168830 5 1 0 1.890385 -1.530935 -0.164581 6 6 0 0.543769 0.169338 -0.527321 7 1 0 0.209707 -0.198642 -1.492458 8 1 0 0.649131 1.246293 -0.603173 9 6 0 -0.543912 -0.169450 0.527851 10 1 0 -0.209989 0.198494 1.493016 11 1 0 -0.649439 -1.246383 0.603625 12 6 0 -1.870233 0.454248 0.168995 13 1 0 -1.890374 1.530974 0.164965 14 6 0 -2.956194 -0.219006 -0.146720 15 1 0 -2.974712 -1.293474 -0.154043 16 1 0 -3.872866 0.274370 -0.408319 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9043240 1.3638776 1.3466640 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0951338289 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19759449. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.609548369 A.U. after 13 cycles Convg = 0.2462D-08 -V/T = 2.0091 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18343 -10.18325 -10.18231 -10.18231 -10.17030 Alpha occ. eigenvalues -- -10.17030 -0.81016 -0.77125 -0.71179 -0.63158 Alpha occ. eigenvalues -- -0.55832 -0.54967 -0.47883 -0.46003 -0.44104 Alpha occ. eigenvalues -- -0.40209 -0.40158 -0.38037 -0.35148 -0.34129 Alpha occ. eigenvalues -- -0.32615 -0.26175 -0.24779 Alpha virt. eigenvalues -- 0.02332 0.03336 0.11078 0.11819 0.13259 Alpha virt. eigenvalues -- 0.15106 0.15611 0.16312 0.19169 0.19232 Alpha virt. eigenvalues -- 0.19682 0.20900 0.24098 0.29672 0.31578 Alpha virt. eigenvalues -- 0.37757 0.38180 0.48663 0.50988 0.53037 Alpha virt. eigenvalues -- 0.53215 0.54910 0.58117 0.60413 0.60609 Alpha virt. eigenvalues -- 0.65288 0.67157 0.68469 0.69642 0.70105 Alpha virt. eigenvalues -- 0.75213 0.76900 0.79557 0.84319 0.85744 Alpha virt. eigenvalues -- 0.87447 0.88792 0.90952 0.91332 0.94480 Alpha virt. eigenvalues -- 0.94559 0.96764 0.97902 1.00199 1.11372 Alpha virt. eigenvalues -- 1.18437 1.19741 1.31249 1.32500 1.34810 Alpha virt. eigenvalues -- 1.37437 1.47139 1.49151 1.60027 1.61916 Alpha virt. eigenvalues -- 1.68263 1.71862 1.75975 1.84562 1.91061 Alpha virt. eigenvalues -- 1.92668 1.95288 2.00600 2.00714 2.02946 Alpha virt. eigenvalues -- 2.10827 2.14551 2.21391 2.25220 2.26404 Alpha virt. eigenvalues -- 2.37027 2.38052 2.43403 2.47890 2.51593 Alpha virt. eigenvalues -- 2.61160 2.64068 2.79173 2.80635 2.87306 Alpha virt. eigenvalues -- 2.94871 4.11922 4.14381 4.19009 4.33369 Alpha virt. eigenvalues -- 4.40025 4.51780 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.993763 0.370516 0.366700 0.696098 -0.049097 -0.032573 2 H 0.370516 0.575953 -0.045749 -0.035491 0.006652 -0.013608 3 H 0.366700 -0.045749 0.570545 -0.024935 -0.008988 0.005338 4 C 0.696098 -0.035491 -0.024935 4.758296 0.368936 0.389219 5 H -0.049097 0.006652 -0.008988 0.368936 0.610606 -0.057387 6 C -0.032573 -0.013608 0.005338 0.389219 -0.057387 5.051653 7 H 0.001487 0.000174 -0.000224 -0.031314 -0.002382 0.364686 8 H -0.007219 0.007238 0.000047 -0.037338 0.005550 0.369319 9 C -0.002429 0.000234 -0.000113 -0.043170 -0.001887 0.355109 10 H 0.002028 0.000100 -0.000066 0.000364 -0.000184 -0.043127 11 H 0.000078 0.000025 0.000005 -0.002162 0.003952 -0.038305 12 C -0.000024 -0.000013 0.000002 0.004245 0.000007 -0.043191 13 H 0.000001 0.000000 0.000000 0.000007 0.000006 -0.001887 14 C -0.000002 0.000000 0.000000 -0.000024 0.000001 -0.002437 15 H 0.000000 0.000000 0.000000 -0.000013 0.000000 0.000234 16 H 0.000000 0.000000 0.000000 0.000002 0.000000 -0.000113 7 8 9 10 11 12 1 C 0.001487 -0.007219 -0.002429 0.002028 0.000078 -0.000024 2 H 0.000174 0.007238 0.000234 0.000100 0.000025 -0.000013 3 H -0.000224 0.000047 -0.000113 -0.000066 0.000005 0.000002 4 C -0.031314 -0.037338 -0.043170 0.000364 -0.002162 0.004245 5 H -0.002382 0.005550 -0.001887 -0.000184 0.003952 0.000007 6 C 0.364686 0.369319 0.355109 -0.043127 -0.038305 -0.043191 7 H 0.592118 -0.035781 -0.043139 0.006384 -0.004716 0.000363 8 H -0.035781 0.594878 -0.038316 -0.004715 0.005539 -0.002162 9 C -0.043139 -0.038316 5.051646 0.364687 0.369320 0.389215 10 H 0.006384 -0.004715 0.364687 0.592103 -0.035782 -0.031307 11 H -0.004716 0.005539 0.369320 -0.035782 0.594864 -0.037335 12 C 0.000363 -0.002162 0.389215 -0.031307 -0.037335 4.758341 13 H -0.000183 0.003954 -0.057380 -0.002382 0.005549 0.368938 14 C 0.002033 0.000078 -0.032577 0.001492 -0.007220 0.696098 15 H 0.000101 0.000025 -0.013609 0.000174 0.007239 -0.035492 16 H -0.000066 0.000005 0.005338 -0.000224 0.000047 -0.024940 13 14 15 16 1 C 0.000001 -0.000002 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000007 -0.000024 -0.000013 0.000002 5 H 0.000006 0.000001 0.000000 0.000000 6 C -0.001887 -0.002437 0.000234 -0.000113 7 H -0.000183 0.002033 0.000101 -0.000066 8 H 0.003954 0.000078 0.000025 0.000005 9 C -0.057380 -0.032577 -0.013609 0.005338 10 H -0.002382 0.001492 0.000174 -0.000224 11 H 0.005549 -0.007220 0.007239 0.000047 12 C 0.368938 0.696098 -0.035492 -0.024940 13 H 0.610581 -0.049095 0.006652 -0.008986 14 C -0.049095 4.993751 0.370518 0.366703 15 H 0.006652 0.370518 0.575951 -0.045750 16 H -0.008986 0.366703 -0.045750 0.570543 Mulliken atomic charges: 1 1 C -0.339325 2 H 0.133969 3 H 0.137438 4 C -0.042720 5 H 0.124215 6 C -0.302933 7 H 0.150461 8 H 0.138896 9 C -0.302929 10 H 0.150455 11 H 0.138901 12 C -0.042746 13 H 0.124227 14 C -0.339318 15 H 0.133970 16 H 0.137440 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.067919 4 C 0.081495 6 C -0.013576 9 C -0.013574 12 C 0.081481 14 C -0.067908 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 908.1783 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0000 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.4332 YY= -35.6270 ZZ= -40.3332 XY= -0.1193 XZ= 1.2079 YZ= 0.2601 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3021 YY= 2.5042 ZZ= -2.2021 XY= -0.1193 XZ= 1.2079 YZ= 0.2601 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0046 YYY= 0.0003 ZZZ= 0.0019 XYY= -0.0002 XXY= 0.0003 XXZ= -0.0055 XZZ= -0.0024 YZZ= 0.0001 YYZ= 0.0000 XYZ= -0.0012 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1014.9128 YYYY= -98.7741 ZZZZ= -86.3459 XXXY= -6.2920 XXXZ= 27.8216 YYYX= 0.9402 YYYZ= 0.2265 ZZZX= -0.0980 ZZZY= 1.1454 XXYY= -182.6359 XXZZ= -209.6608 YYZZ= -33.1639 XXYZ= -1.1697 YYXZ= 0.2612 ZZXY= -0.1609 N-N= 2.130951338289D+02 E-N=-9.683907166378D+02 KE= 2.325011867810D+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 0.010341700 0.004753002 0.002952446 2 1 0.000130852 0.010012647 -0.000043217 3 1 0.008664059 -0.004421048 0.002541860 4 6 -0.019006634 0.001546526 -0.007190357 5 1 0.000417592 -0.010239930 0.000315479 6 6 0.003603169 -0.008478021 0.012510995 7 1 -0.002826009 -0.002117656 -0.007737436 8 1 0.000994294 0.008119924 -0.001390147 9 6 -0.003625940 0.008495907 -0.012542615 10 1 0.002833009 0.002123509 0.007752414 11 1 -0.000990448 -0.008125926 0.001391687 12 6 0.019018196 -0.001582821 0.007207950 13 1 -0.000420586 0.010249963 -0.000311508 14 6 -0.010342183 -0.004746608 -0.002950574 15 1 -0.000129844 -0.010013212 0.000038873 16 1 -0.008661228 0.004423745 -0.002545849 ------------------------------------------------------------------- Cartesian Forces: Max 0.019018196 RMS 0.007199421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022390343 RMS 0.005332430 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00648 0.00648 0.01715 0.01716 Eigenvalues --- 0.03198 0.03198 0.03198 0.03198 0.04205 Eigenvalues --- 0.04206 0.05449 0.05449 0.09090 0.09093 Eigenvalues --- 0.12674 0.12676 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21957 0.21957 Eigenvalues --- 0.22000 0.22000 0.27414 0.31457 0.31463 Eigenvalues --- 0.35328 0.35331 0.35426 0.35428 0.36367 Eigenvalues --- 0.36369 0.36648 0.36648 0.36806 0.36806 Eigenvalues --- 0.62900 0.62901 RFO step: Lambda=-4.26642599D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02358503 RMS(Int)= 0.00008747 Iteration 2 RMS(Cart)= 0.00008991 RMS(Int)= 0.00001735 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001735 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03080 0.01001 0.00000 0.02701 0.02701 2.05781 R2 2.02839 0.01005 0.00000 0.02700 0.02700 2.05539 R3 2.48716 0.02239 0.00000 0.03536 0.03536 2.52252 R4 2.03512 0.01025 0.00000 0.02785 0.02785 2.06297 R5 2.85138 -0.00053 0.00000 -0.00167 -0.00167 2.84970 R6 2.05146 0.00847 0.00000 0.02368 0.02368 2.07514 R7 2.04988 0.00825 0.00000 0.02302 0.02302 2.07291 R8 2.93438 0.00010 0.00000 0.00036 0.00036 2.93474 R9 2.05140 0.00848 0.00000 0.02373 0.02373 2.07513 R10 2.04986 0.00826 0.00000 0.02304 0.02304 2.07290 R11 2.85149 -0.00056 0.00000 -0.00174 -0.00174 2.84974 R12 2.03509 0.01026 0.00000 0.02788 0.02788 2.06297 R13 2.48717 0.02238 0.00000 0.03535 0.03535 2.52252 R14 2.03080 0.01001 0.00000 0.02701 0.02701 2.05781 R15 2.02839 0.01005 0.00000 0.02700 0.02700 2.05539 A1 2.02997 -0.00010 0.00000 -0.00063 -0.00063 2.02934 A2 2.12624 -0.00025 0.00000 -0.00151 -0.00151 2.12473 A3 2.12697 0.00035 0.00000 0.00214 0.00214 2.12911 A4 2.08868 -0.00107 0.00000 -0.00527 -0.00527 2.08340 A5 2.17844 0.00155 0.00000 0.00689 0.00689 2.18534 A6 2.01593 -0.00048 0.00000 -0.00167 -0.00167 2.01426 A7 1.91949 -0.00056 0.00000 -0.00071 -0.00071 1.91877 A8 1.91931 -0.00120 0.00000 -0.00430 -0.00436 1.91494 A9 1.94352 0.00303 0.00000 0.01625 0.01621 1.95974 A10 1.87995 -0.00007 0.00000 -0.00959 -0.00960 1.87035 A11 1.89086 -0.00106 0.00000 -0.00490 -0.00492 1.88594 A12 1.90939 -0.00024 0.00000 0.00240 0.00238 1.91177 A13 1.89099 -0.00107 0.00000 -0.00499 -0.00500 1.88598 A14 1.90945 -0.00025 0.00000 0.00236 0.00234 1.91178 A15 1.94325 0.00306 0.00000 0.01642 0.01639 1.95964 A16 1.88002 -0.00007 0.00000 -0.00963 -0.00964 1.87038 A17 1.91955 -0.00057 0.00000 -0.00075 -0.00075 1.91879 A18 1.91927 -0.00120 0.00000 -0.00427 -0.00434 1.91493 A19 2.01594 -0.00048 0.00000 -0.00168 -0.00169 2.01426 A20 2.17835 0.00156 0.00000 0.00696 0.00696 2.18530 A21 2.08876 -0.00108 0.00000 -0.00532 -0.00532 2.08344 A22 2.12621 -0.00024 0.00000 -0.00149 -0.00149 2.12472 A23 2.12702 0.00035 0.00000 0.00211 0.00211 2.12913 A24 2.02995 -0.00010 0.00000 -0.00062 -0.00062 2.02933 D1 -3.14143 -0.00005 0.00000 -0.00050 -0.00050 3.14125 D2 -0.01843 -0.00011 0.00000 -0.00386 -0.00386 -0.02230 D3 0.00319 -0.00003 0.00000 -0.00010 -0.00011 0.00308 D4 3.12619 -0.00010 0.00000 -0.00347 -0.00347 3.12272 D5 2.18555 -0.00055 0.00000 -0.01532 -0.01532 2.17022 D6 0.11804 0.00061 0.00000 -0.00051 -0.00052 0.11752 D7 -2.00140 -0.00029 0.00000 -0.01142 -0.01141 -2.01280 D8 -0.97395 -0.00062 0.00000 -0.01860 -0.01860 -0.99255 D9 -3.04145 0.00053 0.00000 -0.00379 -0.00380 -3.04525 D10 1.12230 -0.00036 0.00000 -0.01470 -0.01469 1.10761 D11 1.02855 -0.00050 0.00000 -0.00607 -0.00604 1.02250 D12 -1.01656 0.00033 0.00000 0.00696 0.00700 -1.00956 D13 -3.14158 0.00000 0.00000 -0.00004 -0.00004 3.14157 D14 -3.14157 0.00000 0.00000 -0.00005 -0.00005 3.14157 D15 1.09651 0.00082 0.00000 0.01298 0.01300 1.10951 D16 -1.02851 0.00049 0.00000 0.00598 0.00596 -1.02255 D17 -1.09666 -0.00082 0.00000 -0.01296 -0.01297 -1.10963 D18 3.14142 0.00001 0.00000 0.00007 0.00007 3.14150 D19 1.01641 -0.00032 0.00000 -0.00693 -0.00697 1.00944 D20 -1.12263 0.00036 0.00000 0.01472 0.01471 -1.10792 D21 2.00082 0.00030 0.00000 0.01160 0.01158 2.01240 D22 0.97364 0.00062 0.00000 0.01860 0.01860 0.99224 D23 -2.18610 0.00056 0.00000 0.01548 0.01548 -2.17062 D24 3.04125 -0.00054 0.00000 0.00373 0.00374 3.04499 D25 -0.11849 -0.00061 0.00000 0.00060 0.00061 -0.11788 D26 0.01868 0.00011 0.00000 0.00373 0.00373 0.02241 D27 -3.12603 0.00010 0.00000 0.00341 0.00341 -3.12262 D28 3.14143 0.00005 0.00000 0.00052 0.00053 -3.14123 D29 -0.00329 0.00003 0.00000 0.00021 0.00021 -0.00308 Item Value Threshold Converged? Maximum Force 0.022390 0.000450 NO RMS Force 0.005332 0.000300 NO Maximum Displacement 0.078233 0.001800 NO RMS Displacement 0.023550 0.001200 NO Predicted change in Energy=-2.160213D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.986692 0.224155 0.145187 2 1 0 3.011239 1.312820 0.147824 3 1 0 3.914407 -0.278969 0.408291 4 6 0 1.879384 -0.452488 -0.167661 5 1 0 1.898251 -1.543962 -0.158255 6 6 0 0.551219 0.168669 -0.520079 7 1 0 0.216391 -0.194606 -1.500782 8 1 0 0.660902 1.257298 -0.598327 9 6 0 -0.551297 -0.168755 0.520311 10 1 0 -0.216504 0.194482 1.501034 11 1 0 -0.661062 -1.257376 0.598503 12 6 0 -1.879411 0.452501 0.167783 13 1 0 -1.898280 1.543975 0.158668 14 6 0 -2.986602 -0.224098 -0.145568 15 1 0 -3.011103 -1.312763 -0.148480 16 1 0 -3.914266 0.279046 -0.408817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088945 0.000000 3 H 1.087664 1.848607 0.000000 4 C 1.334860 2.120598 2.122062 0.000000 5 H 2.098337 3.081173 2.446644 1.091678 0.000000 6 C 2.525310 2.794078 3.517568 1.507998 2.208737 7 H 3.249484 3.577906 4.162571 2.146919 2.540039 8 H 2.651320 2.466558 3.736133 2.143254 3.093825 9 C 3.579451 3.876270 4.468469 2.542051 2.889972 10 H 3.478458 3.674259 4.299148 2.756059 3.201190 11 H 3.963148 4.504976 4.682775 2.772854 2.684194 12 C 4.871511 4.965783 5.844760 3.880731 4.285196 13 H 5.060144 4.914969 6.096947 4.285218 4.904023 14 C 5.997142 6.198572 6.923417 4.871393 5.060039 15 H 6.198541 6.576480 7.024345 4.965613 4.914805 16 H 6.923377 7.024326 7.890955 5.844628 6.096843 6 7 8 9 10 6 C 0.000000 7 H 1.098115 0.000000 8 H 1.096935 1.766364 0.000000 9 C 1.552999 2.162136 2.180460 0.000000 10 H 2.162166 3.057726 2.511321 1.098110 0.000000 11 H 2.180471 2.511255 3.082787 1.096932 1.766377 12 C 2.541983 2.755947 2.772690 1.508019 2.146950 13 H 2.890018 3.201292 2.684145 2.208753 2.539969 14 C 3.579204 3.478023 3.962803 2.525305 3.249607 15 H 3.875934 3.673652 4.504575 2.794044 3.578054 16 H 4.468234 4.298728 4.682419 3.517579 4.162706 11 12 13 14 15 11 H 0.000000 12 C 2.143263 0.000000 13 H 3.093821 1.091675 0.000000 14 C 2.651309 1.334858 2.098353 0.000000 15 H 2.466525 2.120591 3.081179 1.088945 0.000000 16 H 3.736124 2.122071 2.446688 1.087664 1.848603 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.987153 0.217733 0.145550 2 1 0 3.013831 1.306328 0.152525 3 1 0 3.913927 -0.288251 0.406477 4 6 0 1.878468 -0.455488 -0.169793 5 1 0 1.895201 -1.547027 -0.164745 6 6 0 0.551460 0.169666 -0.519491 7 1 0 0.215752 -0.189038 -1.501575 8 1 0 0.663260 1.258382 -0.593416 9 6 0 -0.551534 -0.169747 0.519745 10 1 0 -0.215860 0.188920 1.501848 11 1 0 -0.663416 -1.258455 0.593614 12 6 0 -1.878490 0.455508 0.169937 13 1 0 -1.895224 1.547044 0.165180 14 6 0 -2.987058 -0.217668 -0.145909 15 1 0 -3.013690 -1.306263 -0.153159 16 1 0 -3.913780 0.288336 -0.406981 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8626764 1.3408594 1.3227530 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4193371137 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19759449. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611612523 A.U. after 11 cycles Convg = 0.1785D-08 -V/T = 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000547858 -0.000956509 -0.000242801 2 1 -0.000348530 -0.000288380 -0.000045183 3 1 -0.000529499 -0.000031954 -0.000319366 4 6 -0.000943789 0.001774718 -0.000346623 5 1 0.000666619 0.000006129 0.000372981 6 6 0.001029930 -0.001713599 0.002963661 7 1 0.000039398 0.000277805 -0.000766869 8 1 -0.000187550 0.000439993 -0.000372424 9 6 -0.001038023 0.001721289 -0.002971095 10 1 -0.000038251 -0.000277546 0.000768767 11 1 0.000189701 -0.000441587 0.000372972 12 6 0.000952697 -0.001784013 0.000350218 13 1 -0.000667835 -0.000004579 -0.000374143 14 6 0.000544369 0.000957104 0.000245089 15 1 0.000348738 0.000288362 0.000044262 16 1 0.000529884 0.000032768 0.000320555 ------------------------------------------------------------------- Cartesian Forces: Max 0.002971095 RMS 0.000924132 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001970813 RMS 0.000580736 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.06D-03 DEPred=-2.16D-03 R= 9.56D-01 SS= 1.41D+00 RLast= 1.12D-01 DXNew= 5.0454D-01 3.3673D-01 Trust test= 9.56D-01 RLast= 1.12D-01 DXMaxT set to 3.37D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00646 0.00648 0.01713 0.01714 Eigenvalues --- 0.03198 0.03198 0.03198 0.03200 0.04088 Eigenvalues --- 0.04089 0.05360 0.05418 0.09242 0.09253 Eigenvalues --- 0.12787 0.12804 0.15913 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16009 0.21838 0.21956 Eigenvalues --- 0.22001 0.22006 0.27320 0.30858 0.31460 Eigenvalues --- 0.34860 0.35330 0.35393 0.35427 0.36368 Eigenvalues --- 0.36372 0.36648 0.36699 0.36806 0.37729 Eigenvalues --- 0.62900 0.67092 RFO step: Lambda=-9.80634695D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.01827. Iteration 1 RMS(Cart)= 0.00878264 RMS(Int)= 0.00003359 Iteration 2 RMS(Cart)= 0.00004590 RMS(Int)= 0.00000275 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000275 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05781 -0.00030 -0.00049 0.00024 -0.00025 2.05756 R2 2.05539 -0.00051 -0.00049 -0.00033 -0.00083 2.05456 R3 2.52252 -0.00197 -0.00065 -0.00171 -0.00236 2.52016 R4 2.06297 0.00001 -0.00051 0.00109 0.00059 2.06356 R5 2.84970 -0.00184 0.00003 -0.00580 -0.00577 2.84394 R6 2.07514 0.00058 -0.00043 0.00252 0.00209 2.07723 R7 2.07291 0.00044 -0.00042 0.00211 0.00169 2.07460 R8 2.93474 -0.00154 -0.00001 -0.00548 -0.00549 2.92925 R9 2.07513 0.00058 -0.00043 0.00253 0.00210 2.07722 R10 2.07290 0.00044 -0.00042 0.00212 0.00169 2.07459 R11 2.84974 -0.00185 0.00003 -0.00583 -0.00579 2.84395 R12 2.06297 0.00001 -0.00051 0.00110 0.00059 2.06356 R13 2.52252 -0.00197 -0.00065 -0.00171 -0.00236 2.52016 R14 2.05781 -0.00030 -0.00049 0.00024 -0.00025 2.05756 R15 2.05539 -0.00051 -0.00049 -0.00033 -0.00083 2.05456 A1 2.02934 0.00044 0.00001 0.00268 0.00269 2.03203 A2 2.12473 -0.00026 0.00003 -0.00165 -0.00162 2.12311 A3 2.12911 -0.00018 -0.00004 -0.00104 -0.00108 2.12803 A4 2.08340 -0.00076 0.00010 -0.00485 -0.00475 2.07865 A5 2.18534 -0.00001 -0.00013 0.00023 0.00010 2.18544 A6 2.01426 0.00077 0.00003 0.00467 0.00470 2.01896 A7 1.91877 -0.00020 0.00001 -0.00107 -0.00106 1.91772 A8 1.91494 0.00003 0.00008 0.00119 0.00127 1.91621 A9 1.95974 0.00035 -0.00030 0.00333 0.00303 1.96277 A10 1.87035 -0.00024 0.00018 -0.00539 -0.00521 1.86514 A11 1.88594 0.00012 0.00009 0.00118 0.00127 1.88721 A12 1.91177 -0.00009 -0.00004 0.00033 0.00029 1.91205 A13 1.88598 0.00012 0.00009 0.00115 0.00124 1.88722 A14 1.91178 -0.00009 -0.00004 0.00032 0.00027 1.91206 A15 1.95964 0.00036 -0.00030 0.00340 0.00309 1.96273 A16 1.87038 -0.00024 0.00018 -0.00541 -0.00523 1.86515 A17 1.91879 -0.00021 0.00001 -0.00108 -0.00107 1.91772 A18 1.91493 0.00003 0.00008 0.00120 0.00128 1.91621 A19 2.01426 0.00077 0.00003 0.00467 0.00470 2.01896 A20 2.18530 0.00000 -0.00013 0.00026 0.00013 2.18543 A21 2.08344 -0.00076 0.00010 -0.00487 -0.00477 2.07866 A22 2.12472 -0.00026 0.00003 -0.00164 -0.00162 2.12311 A23 2.12913 -0.00018 -0.00004 -0.00105 -0.00109 2.12804 A24 2.02933 0.00044 0.00001 0.00269 0.00270 2.03203 D1 3.14125 0.00001 0.00001 -0.00036 -0.00035 3.14090 D2 -0.02230 0.00008 0.00007 0.00297 0.00304 -0.01926 D3 0.00308 0.00010 0.00000 0.00248 0.00249 0.00557 D4 3.12272 0.00017 0.00006 0.00581 0.00587 3.12859 D5 2.17022 -0.00035 0.00028 -0.02033 -0.02006 2.15017 D6 0.11752 0.00005 0.00001 -0.01384 -0.01383 0.10369 D7 -2.01280 -0.00010 0.00021 -0.01738 -0.01717 -2.02998 D8 -0.99255 -0.00029 0.00034 -0.01723 -0.01688 -1.00943 D9 -3.04525 0.00010 0.00007 -0.01073 -0.01066 -3.05591 D10 1.10761 -0.00005 0.00027 -0.01427 -0.01400 1.09361 D11 1.02250 -0.00005 0.00011 -0.00156 -0.00145 1.02105 D12 -1.00956 0.00022 -0.00013 0.00407 0.00394 -1.00562 D13 3.14157 0.00000 0.00000 0.00001 0.00001 3.14158 D14 3.14157 0.00000 0.00000 0.00001 0.00001 3.14158 D15 1.10951 0.00027 -0.00024 0.00564 0.00540 1.11491 D16 -1.02255 0.00005 -0.00011 0.00158 0.00147 -1.02108 D17 -1.10963 -0.00027 0.00024 -0.00557 -0.00534 -1.11496 D18 3.14150 0.00000 0.00000 0.00006 0.00006 3.14156 D19 1.00944 -0.00022 0.00013 -0.00400 -0.00387 1.00557 D20 -1.10792 0.00005 -0.00027 0.01436 0.01409 -1.09383 D21 2.01240 0.00010 -0.00021 0.01754 0.01733 2.02973 D22 0.99224 0.00030 -0.00034 0.01732 0.01697 1.00921 D23 -2.17062 0.00035 -0.00028 0.02049 0.02021 -2.15042 D24 3.04499 -0.00010 -0.00007 0.01080 0.01073 3.05571 D25 -0.11788 -0.00005 -0.00001 0.01397 0.01396 -0.10392 D26 0.02241 -0.00008 -0.00007 -0.00304 -0.00310 0.01931 D27 -3.12262 -0.00017 -0.00006 -0.00587 -0.00593 -3.12855 D28 -3.14123 -0.00001 -0.00001 0.00036 0.00035 -3.14089 D29 -0.00308 -0.00010 0.00000 -0.00247 -0.00248 -0.00556 Item Value Threshold Converged? Maximum Force 0.001971 0.000450 NO RMS Force 0.000581 0.000300 NO Maximum Displacement 0.025421 0.001800 NO RMS Displacement 0.008784 0.001200 NO Predicted change in Energy=-5.060611D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.987728 0.224024 0.142607 2 1 0 3.013663 1.312519 0.138641 3 1 0 3.914953 -0.281140 0.401690 4 6 0 1.878193 -0.450540 -0.161395 5 1 0 1.899103 -1.542204 -0.144951 6 6 0 0.553861 0.171076 -0.514383 7 1 0 0.225480 -0.184194 -1.501417 8 1 0 0.662724 1.260997 -0.588216 9 6 0 -0.553904 -0.171118 0.514476 10 1 0 -0.225535 0.184134 1.501517 11 1 0 -0.662797 -1.261037 0.588284 12 6 0 -1.878215 0.450540 0.161451 13 1 0 -1.899145 1.542205 0.145216 14 6 0 -2.987681 -0.224004 -0.142843 15 1 0 -3.013581 -1.312501 -0.139071 16 1 0 -3.914886 0.281172 -0.401978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088811 0.000000 3 H 1.087227 1.849667 0.000000 4 C 1.333612 2.118417 2.119942 0.000000 5 H 2.094602 3.077680 2.439827 1.091988 0.000000 6 C 2.521537 2.789258 3.512924 1.504946 2.209408 7 H 3.240288 3.564254 4.152520 2.144308 2.546606 8 H 2.648595 2.461278 3.732974 2.142172 3.095650 9 C 3.582957 3.882006 4.471634 2.539680 2.886514 10 H 3.489023 3.690946 4.309262 2.755678 3.194556 11 H 3.966152 4.510180 4.685169 2.770479 2.679555 12 C 4.871248 4.967293 5.844131 3.876439 4.281710 13 H 5.061535 4.918178 6.098697 4.281743 4.901475 14 C 5.998977 6.201312 6.924316 4.871180 5.061454 15 H 6.201287 6.579933 7.025718 4.967185 4.918054 16 H 6.924299 7.025720 7.891037 5.844061 6.098625 6 7 8 9 10 6 C 0.000000 7 H 1.099221 0.000000 8 H 1.097829 1.764566 0.000000 9 C 1.550094 2.161350 2.178776 0.000000 10 H 2.161361 3.058871 2.513089 1.099219 0.000000 11 H 2.178778 2.513061 3.082500 1.097828 1.764571 12 C 2.539654 2.755640 2.770417 1.504953 2.144318 13 H 2.886573 3.194665 2.679584 2.209412 2.546543 14 C 3.582827 3.488798 3.965985 2.521534 3.240363 15 H 3.881817 3.690607 4.509971 2.789245 3.564358 16 H 4.471516 4.309056 4.685003 3.512927 4.152593 11 12 13 14 15 11 H 0.000000 12 C 2.142177 0.000000 13 H 3.095647 1.091987 0.000000 14 C 2.648598 1.333612 2.094608 0.000000 15 H 2.461276 2.118415 3.077683 1.088812 0.000000 16 H 3.732976 2.119946 2.439844 1.087227 1.849666 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.988269 0.213378 0.147598 2 1 0 3.016737 1.301558 0.171373 3 1 0 3.914360 -0.300379 0.393506 4 6 0 1.877114 -0.450638 -0.173243 5 1 0 1.895485 -1.542412 -0.184637 6 6 0 0.554172 0.182849 -0.509965 7 1 0 0.224796 -0.146382 -1.505659 8 1 0 0.665560 1.274041 -0.556017 9 6 0 -0.554210 -0.182886 0.510093 10 1 0 -0.224844 0.146327 1.505793 11 1 0 -0.665627 -1.274076 0.556120 12 6 0 -1.877130 0.450643 0.173335 13 1 0 -1.895521 1.542414 0.184936 14 6 0 -2.988216 -0.213345 -0.147798 15 1 0 -3.016650 -1.301521 -0.171767 16 1 0 -3.914287 0.300425 -0.393758 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0027241 1.3411310 1.3222729 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5718666336 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19759449. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611681298 A.U. after 10 cycles Convg = 0.5103D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000276173 -0.000056562 -0.000120479 2 1 -0.000071364 -0.000189655 0.000046700 3 1 -0.000231258 0.000049533 -0.000102113 4 6 -0.000283153 0.000290667 -0.000189759 5 1 0.000115242 0.000135741 0.000178994 6 6 0.000110652 -0.000545103 0.000957400 7 1 0.000045382 0.000187777 -0.000189988 8 1 -0.000015817 -0.000017611 -0.000094521 9 6 -0.000112899 0.000547983 -0.000959682 10 1 -0.000045100 -0.000187913 0.000190762 11 1 0.000016430 0.000017027 0.000094447 12 6 0.000286077 -0.000293704 0.000191667 13 1 -0.000115628 -0.000135258 -0.000180173 14 6 -0.000277694 0.000056559 0.000121332 15 1 0.000071518 0.000189711 -0.000047233 16 1 0.000231440 -0.000049193 0.000102643 ------------------------------------------------------------------- Cartesian Forces: Max 0.000959682 RMS 0.000272642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000407020 RMS 0.000140959 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.88D-05 DEPred=-5.06D-05 R= 1.36D+00 SS= 1.41D+00 RLast= 5.92D-02 DXNew= 5.6631D-01 1.7750D-01 Trust test= 1.36D+00 RLast= 5.92D-02 DXMaxT set to 3.37D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00471 0.00648 0.01704 0.01707 Eigenvalues --- 0.03150 0.03198 0.03198 0.03220 0.04059 Eigenvalues --- 0.04060 0.04986 0.05406 0.09171 0.09291 Eigenvalues --- 0.12813 0.12884 0.15549 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16031 0.21292 0.21948 Eigenvalues --- 0.22000 0.22036 0.27170 0.31460 0.31902 Eigenvalues --- 0.35068 0.35330 0.35427 0.35486 0.36368 Eigenvalues --- 0.36431 0.36648 0.36712 0.36806 0.37329 Eigenvalues --- 0.62900 0.68177 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.70590427D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.50686 -0.50686 Iteration 1 RMS(Cart)= 0.01155036 RMS(Int)= 0.00004739 Iteration 2 RMS(Cart)= 0.00006678 RMS(Int)= 0.00000284 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000284 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05756 -0.00019 -0.00013 -0.00039 -0.00052 2.05703 R2 2.05456 -0.00024 -0.00042 -0.00040 -0.00082 2.05374 R3 2.52016 -0.00016 -0.00119 0.00085 -0.00034 2.51982 R4 2.06356 -0.00013 0.00030 -0.00042 -0.00013 2.06343 R5 2.84394 -0.00030 -0.00292 0.00054 -0.00239 2.84155 R6 2.07723 0.00010 0.00106 -0.00005 0.00101 2.07824 R7 2.07460 -0.00001 0.00086 -0.00039 0.00047 2.07507 R8 2.92925 -0.00041 -0.00278 -0.00032 -0.00310 2.92615 R9 2.07722 0.00010 0.00106 -0.00004 0.00102 2.07824 R10 2.07459 -0.00001 0.00086 -0.00039 0.00047 2.07507 R11 2.84395 -0.00031 -0.00294 0.00053 -0.00240 2.84155 R12 2.06356 -0.00013 0.00030 -0.00042 -0.00013 2.06343 R13 2.52016 -0.00016 -0.00119 0.00085 -0.00034 2.51982 R14 2.05756 -0.00019 -0.00013 -0.00040 -0.00052 2.05703 R15 2.05456 -0.00024 -0.00042 -0.00040 -0.00082 2.05374 A1 2.03203 0.00008 0.00136 -0.00015 0.00122 2.03325 A2 2.12311 -0.00002 -0.00082 0.00035 -0.00047 2.12264 A3 2.12803 -0.00006 -0.00055 -0.00019 -0.00074 2.12729 A4 2.07865 -0.00024 -0.00241 -0.00047 -0.00288 2.07577 A5 2.18544 0.00015 0.00005 0.00105 0.00110 2.18654 A6 2.01896 0.00009 0.00238 -0.00058 0.00180 2.02076 A7 1.91772 -0.00010 -0.00054 -0.00010 -0.00064 1.91708 A8 1.91621 -0.00012 0.00064 -0.00112 -0.00049 1.91572 A9 1.96277 0.00033 0.00154 0.00218 0.00371 1.96648 A10 1.86514 -0.00006 -0.00264 -0.00138 -0.00403 1.86111 A11 1.88721 -0.00004 0.00064 -0.00017 0.00047 1.88767 A12 1.91205 -0.00003 0.00015 0.00044 0.00058 1.91263 A13 1.88722 -0.00004 0.00063 -0.00018 0.00045 1.88767 A14 1.91206 -0.00003 0.00014 0.00044 0.00057 1.91263 A15 1.96273 0.00034 0.00157 0.00219 0.00375 1.96648 A16 1.86515 -0.00006 -0.00265 -0.00139 -0.00404 1.86111 A17 1.91772 -0.00010 -0.00054 -0.00010 -0.00065 1.91708 A18 1.91621 -0.00012 0.00065 -0.00113 -0.00049 1.91572 A19 2.01896 0.00009 0.00238 -0.00058 0.00180 2.02076 A20 2.18543 0.00015 0.00006 0.00106 0.00112 2.18655 A21 2.07866 -0.00024 -0.00242 -0.00047 -0.00289 2.07577 A22 2.12311 -0.00002 -0.00082 0.00035 -0.00047 2.12264 A23 2.12804 -0.00006 -0.00055 -0.00019 -0.00075 2.12729 A24 2.03203 0.00008 0.00137 -0.00015 0.00122 2.03325 D1 3.14090 0.00005 -0.00018 0.00200 0.00183 -3.14045 D2 -0.01926 0.00006 0.00154 0.00223 0.00376 -0.01550 D3 0.00557 0.00002 0.00126 -0.00034 0.00092 0.00649 D4 3.12859 0.00004 0.00298 -0.00012 0.00285 3.13145 D5 2.15017 -0.00019 -0.01017 -0.01404 -0.02420 2.12596 D6 0.10369 0.00002 -0.00701 -0.01163 -0.01865 0.08504 D7 -2.02998 -0.00009 -0.00870 -0.01288 -0.02159 -2.05157 D8 -1.00943 -0.00017 -0.00856 -0.01382 -0.02237 -1.03180 D9 -3.05591 0.00003 -0.00540 -0.01141 -0.01681 -3.07272 D10 1.09361 -0.00007 -0.00710 -0.01266 -0.01976 1.07385 D11 1.02105 -0.00006 -0.00074 -0.00114 -0.00188 1.01917 D12 -1.00562 0.00005 0.00200 0.00037 0.00237 -1.00325 D13 3.14158 0.00000 0.00001 0.00001 0.00001 3.14159 D14 3.14158 0.00000 0.00000 0.00000 0.00001 3.14159 D15 1.11491 0.00011 0.00274 0.00152 0.00426 1.11918 D16 -1.02108 0.00006 0.00075 0.00116 0.00190 -1.01917 D17 -1.11496 -0.00011 -0.00271 -0.00150 -0.00421 -1.11917 D18 3.14156 0.00000 0.00003 0.00001 0.00004 -3.14159 D19 1.00557 -0.00005 -0.00196 -0.00035 -0.00232 1.00325 D20 -1.09383 0.00007 0.00714 0.01276 0.01990 -1.07393 D21 2.02973 0.00009 0.00878 0.01297 0.02176 2.05149 D22 1.00921 0.00018 0.00860 0.01391 0.02251 1.03173 D23 -2.15042 0.00019 0.01024 0.01413 0.02437 -2.12604 D24 3.05571 -0.00003 0.00544 0.01150 0.01694 3.07265 D25 -0.10392 -0.00002 0.00708 0.01172 0.01880 -0.08512 D26 0.01931 -0.00006 -0.00157 -0.00224 -0.00381 0.01551 D27 -3.12855 -0.00004 -0.00300 0.00011 -0.00289 -3.13144 D28 -3.14089 -0.00005 0.00018 -0.00202 -0.00184 3.14046 D29 -0.00556 -0.00002 -0.00126 0.00033 -0.00093 -0.00649 Item Value Threshold Converged? Maximum Force 0.000407 0.000450 YES RMS Force 0.000141 0.000300 YES Maximum Displacement 0.031811 0.001800 NO RMS Displacement 0.011543 0.001200 NO Predicted change in Energy=-1.674167D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.993563 0.224587 0.138247 2 1 0 3.023137 1.312658 0.126637 3 1 0 3.919428 -0.282903 0.395823 4 6 0 1.879806 -0.447623 -0.154531 5 1 0 1.899202 -1.539056 -0.128321 6 6 0 0.557399 0.174674 -0.508158 7 1 0 0.236040 -0.170809 -1.501554 8 1 0 0.666239 1.265317 -0.574692 9 6 0 -0.557411 -0.174680 0.508135 10 1 0 -0.236049 0.170803 1.501529 11 1 0 -0.666244 -1.265324 0.574667 12 6 0 -1.879820 0.447612 0.154518 13 1 0 -1.899239 1.539047 0.128382 14 6 0 -2.993557 -0.224597 -0.138339 15 1 0 -3.023113 -1.312670 -0.126801 16 1 0 -3.919422 0.282894 -0.395910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088535 0.000000 3 H 1.086792 1.849760 0.000000 4 C 1.333431 2.117746 2.118981 0.000000 5 H 2.092634 3.075793 2.435972 1.091920 0.000000 6 C 2.520957 2.788878 3.511382 1.503684 2.209431 7 H 3.232525 3.552406 4.144870 2.143143 2.554207 8 H 2.647232 2.459486 3.731236 2.140897 3.095795 9 C 3.592442 3.895900 4.479555 2.540403 2.881240 10 H 3.505969 3.717049 4.323936 2.757141 3.184231 11 H 3.975484 4.523080 4.693135 2.771774 2.674067 12 C 4.878510 4.978762 5.850056 3.877079 4.278768 13 H 5.066301 4.927580 6.103106 4.278793 4.895791 14 C 6.010313 6.215623 6.933836 4.878490 5.066260 15 H 6.215609 6.596493 7.037928 4.978723 4.927518 16 H 6.933836 7.037940 7.899022 5.850039 6.103072 6 7 8 9 10 6 C 0.000000 7 H 1.099757 0.000000 8 H 1.098077 1.762555 0.000000 9 C 1.548451 2.160654 2.177940 0.000000 10 H 2.160652 3.059097 2.514513 1.099757 0.000000 11 H 2.177936 2.514512 3.082317 1.098078 1.762555 12 C 2.540407 2.757151 2.771787 1.503682 2.143140 13 H 2.881278 3.184292 2.674120 2.209429 2.554178 14 C 3.592418 3.505930 3.975469 2.520957 3.232547 15 H 3.895855 3.716970 4.523045 2.788880 3.552447 16 H 4.479535 4.323906 4.693123 3.511380 4.144886 11 12 13 14 15 11 H 0.000000 12 C 2.140898 0.000000 13 H 3.095794 1.091920 0.000000 14 C 2.647239 1.333431 2.092633 0.000000 15 H 2.459498 2.117747 3.075792 1.088535 0.000000 16 H 3.731242 2.118981 2.435969 1.086792 1.849760 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.994252 0.207756 0.149298 2 1 0 3.027257 1.294888 0.193604 3 1 0 3.918499 -0.315212 0.380357 4 6 0 1.878396 -0.445009 -0.177510 5 1 0 1.894351 -1.536403 -0.207415 6 6 0 0.557976 0.198799 -0.498551 7 1 0 0.235582 -0.094173 -1.508350 8 1 0 0.670258 1.291071 -0.508972 9 6 0 -0.557982 -0.198797 0.498572 10 1 0 -0.235584 0.094175 1.508370 11 1 0 -0.670256 -1.291070 0.508990 12 6 0 -1.878405 0.445006 0.177540 13 1 0 -1.894381 1.536398 0.207519 14 6 0 -2.994239 -0.207756 -0.149345 15 1 0 -3.027226 -1.294885 -0.193725 16 1 0 -3.918487 0.315214 -0.380400 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1686688 1.3376239 1.3179304 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5520061885 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19759449. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611703520 A.U. after 10 cycles Convg = 0.4014D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000035872 0.000157158 -0.000071067 2 1 0.000049778 -0.000000441 0.000031230 3 1 0.000039425 -0.000000353 -0.000022683 4 6 0.000197078 -0.000253806 0.000143783 5 1 -0.000116064 0.000030662 0.000013082 6 6 -0.000339428 0.000226110 -0.000259356 7 1 0.000067009 0.000006908 0.000051271 8 1 0.000023972 -0.000067135 0.000082710 9 6 0.000340522 -0.000226687 0.000260354 10 1 -0.000067202 -0.000007164 -0.000051291 11 1 -0.000024302 0.000067274 -0.000082880 12 6 -0.000197963 0.000254858 -0.000144538 13 1 0.000116245 -0.000030788 -0.000013392 14 6 -0.000035671 -0.000157384 0.000071186 15 1 -0.000049764 0.000000477 -0.000031232 16 1 -0.000039508 0.000000312 0.000022821 ------------------------------------------------------------------- Cartesian Forces: Max 0.000340522 RMS 0.000133728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000238297 RMS 0.000065980 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= -2.22D-05 DEPred=-1.67D-05 R= 1.33D+00 SS= 1.41D+00 RLast= 7.36D-02 DXNew= 5.6631D-01 2.2066D-01 Trust test= 1.33D+00 RLast= 7.36D-02 DXMaxT set to 3.37D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00318 0.00648 0.01694 0.01703 Eigenvalues --- 0.03131 0.03198 0.03198 0.03222 0.04028 Eigenvalues --- 0.04032 0.05394 0.05427 0.09186 0.09334 Eigenvalues --- 0.12841 0.12914 0.15940 0.15999 0.16000 Eigenvalues --- 0.16000 0.16003 0.16906 0.21806 0.21943 Eigenvalues --- 0.22000 0.22046 0.27198 0.31460 0.33732 Eigenvalues --- 0.35303 0.35330 0.35427 0.35874 0.36368 Eigenvalues --- 0.36537 0.36648 0.36760 0.36806 0.37488 Eigenvalues --- 0.62900 0.69685 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-7.46702703D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.37276 -0.49918 0.12642 Iteration 1 RMS(Cart)= 0.00633651 RMS(Int)= 0.00001342 Iteration 2 RMS(Cart)= 0.00001978 RMS(Int)= 0.00000051 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05703 0.00000 -0.00016 0.00012 -0.00004 2.05699 R2 2.05374 0.00003 -0.00020 0.00018 -0.00002 2.05372 R3 2.51982 0.00017 0.00017 -0.00003 0.00014 2.51996 R4 2.06343 -0.00003 -0.00012 0.00009 -0.00003 2.06340 R5 2.84155 0.00024 -0.00016 0.00037 0.00021 2.84176 R6 2.07824 -0.00007 0.00011 -0.00004 0.00007 2.07831 R7 2.07507 -0.00007 -0.00004 0.00001 -0.00003 2.07504 R8 2.92615 0.00000 -0.00046 -0.00038 -0.00084 2.92531 R9 2.07824 -0.00007 0.00011 -0.00004 0.00007 2.07831 R10 2.07507 -0.00007 -0.00004 0.00001 -0.00003 2.07504 R11 2.84155 0.00024 -0.00016 0.00037 0.00021 2.84176 R12 2.06343 -0.00003 -0.00012 0.00009 -0.00003 2.06340 R13 2.51982 0.00017 0.00017 -0.00003 0.00014 2.51996 R14 2.05703 0.00000 -0.00016 0.00012 -0.00004 2.05699 R15 2.05374 0.00003 -0.00020 0.00018 -0.00002 2.05372 A1 2.03325 -0.00005 0.00011 -0.00014 -0.00003 2.03322 A2 2.12264 0.00007 0.00003 0.00033 0.00036 2.12300 A3 2.12729 -0.00002 -0.00014 -0.00019 -0.00033 2.12696 A4 2.07577 0.00011 -0.00047 0.00067 0.00020 2.07597 A5 2.18654 0.00000 0.00040 -0.00029 0.00011 2.18665 A6 2.02076 -0.00011 0.00008 -0.00035 -0.00028 2.02048 A7 1.91708 -0.00001 -0.00010 -0.00045 -0.00056 1.91652 A8 1.91572 -0.00001 -0.00034 0.00008 -0.00026 1.91546 A9 1.96648 -0.00004 0.00100 -0.00077 0.00023 1.96670 A10 1.86111 0.00002 -0.00084 0.00067 -0.00017 1.86094 A11 1.88767 0.00003 0.00001 0.00042 0.00043 1.88810 A12 1.91263 0.00002 0.00018 0.00014 0.00032 1.91295 A13 1.88767 0.00003 0.00001 0.00042 0.00043 1.88810 A14 1.91263 0.00002 0.00018 0.00014 0.00032 1.91294 A15 1.96648 -0.00004 0.00101 -0.00078 0.00023 1.96672 A16 1.86111 0.00002 -0.00084 0.00067 -0.00017 1.86093 A17 1.91708 -0.00001 -0.00011 -0.00045 -0.00056 1.91652 A18 1.91572 -0.00001 -0.00034 0.00008 -0.00026 1.91546 A19 2.02076 -0.00011 0.00008 -0.00035 -0.00028 2.02048 A20 2.18655 0.00000 0.00040 -0.00029 0.00011 2.18666 A21 2.07577 0.00011 -0.00048 0.00067 0.00019 2.07596 A22 2.12264 0.00007 0.00003 0.00033 0.00036 2.12300 A23 2.12729 -0.00002 -0.00014 -0.00019 -0.00033 2.12696 A24 2.03325 -0.00005 0.00011 -0.00014 -0.00003 2.03322 D1 -3.14045 0.00000 0.00073 -0.00088 -0.00016 -3.14061 D2 -0.01550 0.00003 0.00102 0.00116 0.00218 -0.01332 D3 0.00649 0.00001 0.00003 0.00034 0.00037 0.00687 D4 3.13145 0.00003 0.00032 0.00239 0.00271 3.13416 D5 2.12596 -0.00004 -0.00649 -0.00621 -0.01269 2.11327 D6 0.08504 -0.00006 -0.00520 -0.00681 -0.01201 0.07303 D7 -2.05157 -0.00005 -0.00588 -0.00651 -0.01238 -2.06395 D8 -1.03180 -0.00002 -0.00621 -0.00421 -0.01042 -1.04222 D9 -3.07272 -0.00003 -0.00492 -0.00481 -0.00973 -3.08245 D10 1.07385 -0.00003 -0.00559 -0.00451 -0.01010 1.06375 D11 1.01917 0.00003 -0.00052 0.00077 0.00026 1.01942 D12 -1.00325 -0.00003 0.00039 -0.00033 0.00005 -1.00319 D13 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 1.11918 -0.00005 0.00091 -0.00111 -0.00020 1.11897 D16 -1.01917 -0.00003 0.00052 -0.00078 -0.00025 -1.01942 D17 -1.11917 0.00005 -0.00090 0.00110 0.00021 -1.11897 D18 -3.14159 0.00000 0.00001 -0.00001 0.00000 -3.14159 D19 1.00325 0.00002 -0.00037 0.00033 -0.00005 1.00320 D20 -1.07393 0.00003 0.00564 0.00454 0.01017 -1.06376 D21 2.05149 0.00005 0.00592 0.00654 0.01246 2.06395 D22 1.03173 0.00002 0.00625 0.00424 0.01048 1.04221 D23 -2.12604 0.00004 0.00653 0.00624 0.01277 -2.11327 D24 3.07265 0.00003 0.00496 0.00483 0.00979 3.08244 D25 -0.08512 0.00006 0.00524 0.00684 0.01208 -0.07304 D26 0.01551 -0.00003 -0.00103 -0.00117 -0.00220 0.01331 D27 -3.13144 -0.00003 -0.00033 -0.00240 -0.00273 -3.13417 D28 3.14046 0.00000 -0.00073 0.00089 0.00016 3.14061 D29 -0.00649 -0.00001 -0.00003 -0.00034 -0.00038 -0.00687 Item Value Threshold Converged? Maximum Force 0.000238 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.016819 0.001800 NO RMS Displacement 0.006335 0.001200 NO Predicted change in Energy=-2.593428D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.996643 0.225071 0.136199 2 1 0 3.028779 1.312985 0.119801 3 1 0 3.922195 -0.283500 0.392723 4 6 0 1.880580 -0.446168 -0.150285 5 1 0 1.897659 -1.537502 -0.119519 6 6 0 0.558905 0.177152 -0.505323 7 1 0 0.241576 -0.163993 -1.501552 8 1 0 0.667770 1.268074 -0.566772 9 6 0 -0.558907 -0.177155 0.505264 10 1 0 -0.241573 0.163991 1.501492 11 1 0 -0.667764 -1.268078 0.566715 12 6 0 -1.880587 0.446157 0.150239 13 1 0 -1.897676 1.537492 0.119482 14 6 0 -2.996650 -0.225084 -0.136238 15 1 0 -3.028784 -1.312999 -0.119848 16 1 0 -3.922207 0.283487 -0.392748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088512 0.000000 3 H 1.086783 1.849714 0.000000 4 C 1.333503 2.118001 2.118847 0.000000 5 H 2.092802 3.076034 2.435910 1.091902 0.000000 6 C 2.521193 2.789477 3.511468 1.503796 2.209332 7 H 3.228621 3.546654 4.141198 2.142867 2.557177 8 H 2.646824 2.459221 3.730858 2.140793 3.095792 9 C 3.597211 3.903920 4.483776 2.540316 2.876738 10 H 3.514797 3.731550 4.332042 2.757570 3.177904 11 H 3.980291 4.530569 4.697594 2.771945 2.669252 12 C 4.882258 4.985398 5.853501 3.877232 4.275841 13 H 5.067256 4.931568 6.104226 4.275850 4.890530 14 C 6.016346 6.223907 6.939282 4.882258 5.067247 15 H 6.223904 6.606610 7.045474 4.985396 4.931556 16 H 6.939285 7.045480 7.903991 5.853504 6.104220 6 7 8 9 10 6 C 0.000000 7 H 1.099795 0.000000 8 H 1.098062 1.762461 0.000000 9 C 1.548005 2.160615 2.177770 0.000000 10 H 2.160612 3.059294 2.514681 1.099796 0.000000 11 H 2.177767 2.514683 3.082291 1.098062 1.762461 12 C 2.540323 2.757584 2.771962 1.503794 2.142864 13 H 2.876751 3.177923 2.669277 2.209331 2.557173 14 C 3.597219 3.514814 3.980308 2.521193 3.228620 15 H 3.903927 3.731564 4.530583 2.789480 3.546658 16 H 4.483786 4.332063 4.697614 3.511467 4.141193 11 12 13 14 15 11 H 0.000000 12 C 2.140793 0.000000 13 H 3.095792 1.091902 0.000000 14 C 2.646827 1.333504 2.092800 0.000000 15 H 2.459228 2.118002 3.076033 1.088512 0.000000 16 H 3.730860 2.118846 2.435905 1.086782 1.849715 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.997445 0.204705 0.150065 2 1 0 3.033584 1.291250 0.204602 3 1 0 3.921105 -0.322901 0.372731 4 6 0 1.878937 -0.442328 -0.179358 5 1 0 1.892001 -1.533403 -0.219790 6 6 0 0.559586 0.207658 -0.492779 7 1 0 0.241064 -0.066662 -1.509067 8 1 0 0.672467 1.299859 -0.483015 9 6 0 -0.559583 -0.207651 0.492768 10 1 0 -0.241057 0.066670 1.509055 11 1 0 -0.672456 -1.299853 0.483006 12 6 0 -1.878939 0.442326 0.179360 13 1 0 -1.892012 1.533401 0.219800 14 6 0 -2.997447 -0.204710 -0.150057 15 1 0 -3.033583 -1.291255 -0.204602 16 1 0 -3.921111 0.322895 -0.372708 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2454473 1.3358261 1.3156295 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5177966634 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19759449. SCF Done: E(RB3LYP) = -234.611708794 A.U. after 8 cycles Convg = 0.6997D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000030352 0.000050401 -0.000068121 2 1 0.000025781 0.000005813 0.000022250 3 1 0.000044523 0.000006775 0.000021859 4 6 0.000236545 -0.000135415 0.000049673 5 1 -0.000085117 0.000016865 0.000003090 6 6 -0.000191953 0.000192689 -0.000232932 7 1 0.000034087 -0.000013109 0.000056643 8 1 0.000016014 -0.000051319 0.000060735 9 6 0.000192974 -0.000193522 0.000233737 10 1 -0.000034295 0.000013015 -0.000056807 11 1 -0.000016287 0.000051527 -0.000060782 12 6 -0.000237617 0.000136484 -0.000050215 13 1 0.000085364 -0.000017043 -0.000003156 14 6 0.000030710 -0.000050494 0.000068243 15 1 -0.000025779 -0.000005795 -0.000022254 16 1 -0.000044600 -0.000006871 -0.000021964 ------------------------------------------------------------------- Cartesian Forces: Max 0.000237617 RMS 0.000099271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000205270 RMS 0.000048523 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= -5.27D-06 DEPred=-2.59D-06 R= 2.03D+00 SS= 1.41D+00 RLast= 3.96D-02 DXNew= 5.6631D-01 1.1871D-01 Trust test= 2.03D+00 RLast= 3.96D-02 DXMaxT set to 3.37D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00226 0.00230 0.00648 0.01704 0.01749 Eigenvalues --- 0.03144 0.03198 0.03198 0.03297 0.04026 Eigenvalues --- 0.04029 0.05346 0.05392 0.09188 0.09338 Eigenvalues --- 0.12843 0.12914 0.15979 0.15999 0.16000 Eigenvalues --- 0.16000 0.16024 0.16210 0.21782 0.21943 Eigenvalues --- 0.22000 0.22074 0.27536 0.31460 0.32616 Eigenvalues --- 0.35125 0.35330 0.35427 0.35462 0.36368 Eigenvalues --- 0.36417 0.36648 0.36707 0.36806 0.37816 Eigenvalues --- 0.62900 0.68566 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-3.51607065D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.50042 -0.45229 -0.16180 0.11367 Iteration 1 RMS(Cart)= 0.00313712 RMS(Int)= 0.00000354 Iteration 2 RMS(Cart)= 0.00000460 RMS(Int)= 0.00000081 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000081 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05699 0.00001 -0.00002 0.00001 -0.00001 2.05698 R2 2.05372 0.00004 0.00005 0.00007 0.00012 2.05384 R3 2.51996 0.00006 0.00032 -0.00029 0.00003 2.51999 R4 2.06340 -0.00002 -0.00009 0.00003 -0.00006 2.06333 R5 2.84176 0.00020 0.00065 0.00013 0.00078 2.84254 R6 2.07831 -0.00006 -0.00015 -0.00001 -0.00016 2.07815 R7 2.07504 -0.00005 -0.00018 0.00000 -0.00018 2.07486 R8 2.92531 0.00010 0.00005 0.00009 0.00015 2.92545 R9 2.07831 -0.00006 -0.00015 -0.00001 -0.00016 2.07815 R10 2.07504 -0.00005 -0.00018 0.00000 -0.00018 2.07486 R11 2.84176 0.00021 0.00065 0.00013 0.00078 2.84254 R12 2.06340 -0.00002 -0.00009 0.00003 -0.00006 2.06333 R13 2.51996 0.00006 0.00032 -0.00029 0.00003 2.51999 R14 2.05699 0.00001 -0.00002 0.00001 -0.00001 2.05698 R15 2.05372 0.00004 0.00005 0.00007 0.00012 2.05384 A1 2.03322 -0.00004 -0.00026 -0.00001 -0.00028 2.03294 A2 2.12300 0.00002 0.00034 -0.00012 0.00022 2.12322 A3 2.12696 0.00002 -0.00008 0.00013 0.00006 2.12702 A4 2.07597 0.00008 0.00050 0.00014 0.00064 2.07661 A5 2.18665 0.00000 0.00010 -0.00010 0.00000 2.18665 A6 2.02048 -0.00008 -0.00059 -0.00005 -0.00064 2.01985 A7 1.91652 -0.00001 -0.00019 -0.00025 -0.00043 1.91609 A8 1.91546 -0.00001 -0.00030 0.00007 -0.00023 1.91523 A9 1.96670 -0.00001 -0.00005 -0.00011 -0.00016 1.96655 A10 1.86094 0.00003 0.00031 0.00025 0.00056 1.86150 A11 1.88810 0.00000 0.00009 0.00009 0.00018 1.88828 A12 1.91295 0.00001 0.00015 -0.00003 0.00012 1.91307 A13 1.88810 0.00000 0.00010 0.00009 0.00018 1.88828 A14 1.91294 0.00001 0.00016 -0.00003 0.00013 1.91307 A15 1.96672 -0.00001 -0.00006 -0.00011 -0.00016 1.96655 A16 1.86093 0.00003 0.00031 0.00025 0.00056 1.86150 A17 1.91652 -0.00001 -0.00019 -0.00025 -0.00043 1.91609 A18 1.91546 -0.00001 -0.00030 0.00007 -0.00023 1.91523 A19 2.02048 -0.00008 -0.00059 -0.00005 -0.00064 2.01985 A20 2.18666 0.00000 0.00009 -0.00010 -0.00001 2.18665 A21 2.07596 0.00008 0.00050 0.00014 0.00064 2.07661 A22 2.12300 0.00002 0.00034 -0.00012 0.00022 2.12322 A23 2.12696 0.00002 -0.00008 0.00014 0.00006 2.12702 A24 2.03322 -0.00004 -0.00026 -0.00001 -0.00028 2.03294 D1 -3.14061 0.00002 0.00005 0.00079 0.00084 -3.13978 D2 -0.01332 0.00001 0.00093 -0.00016 0.00077 -0.01255 D3 0.00687 -0.00001 -0.00005 -0.00006 -0.00011 0.00675 D4 3.13416 -0.00002 0.00083 -0.00101 -0.00018 3.13398 D5 2.11327 0.00000 -0.00524 -0.00038 -0.00562 2.10765 D6 0.07303 -0.00002 -0.00533 -0.00058 -0.00591 0.06712 D7 -2.06395 -0.00001 -0.00528 -0.00051 -0.00580 -2.06975 D8 -1.04222 -0.00001 -0.00437 -0.00130 -0.00567 -1.04789 D9 -3.08245 -0.00003 -0.00447 -0.00150 -0.00597 -3.08842 D10 1.06375 -0.00002 -0.00442 -0.00144 -0.00585 1.05790 D11 1.01942 0.00002 0.00020 0.00032 0.00053 1.01995 D12 -1.00319 -0.00002 -0.00031 -0.00001 -0.00031 -1.00351 D13 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D15 1.11897 -0.00004 -0.00051 -0.00033 -0.00084 1.11814 D16 -1.01942 -0.00002 -0.00020 -0.00032 -0.00052 -1.01995 D17 -1.11897 0.00004 0.00051 0.00033 0.00083 -1.11813 D18 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D19 1.00320 0.00002 0.00030 0.00001 0.00031 1.00351 D20 -1.06376 0.00002 0.00445 0.00143 0.00588 -1.05788 D21 2.06395 0.00001 0.00531 0.00051 0.00582 2.06977 D22 1.04221 0.00001 0.00440 0.00130 0.00570 1.04791 D23 -2.11327 0.00000 0.00527 0.00037 0.00564 -2.10763 D24 3.08244 0.00003 0.00450 0.00150 0.00599 3.08844 D25 -0.07304 0.00002 0.00536 0.00057 0.00594 -0.06710 D26 0.01331 -0.00001 -0.00093 0.00016 -0.00077 0.01254 D27 -3.13417 0.00002 -0.00083 0.00101 0.00018 -3.13399 D28 3.14061 -0.00002 -0.00005 -0.00079 -0.00084 3.13977 D29 -0.00687 0.00001 0.00005 0.00006 0.00011 -0.00675 Item Value Threshold Converged? Maximum Force 0.000205 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.008304 0.001800 NO RMS Displacement 0.003137 0.001200 NO Predicted change in Energy=-7.915295D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.998326 0.225288 0.134849 2 1 0 3.031722 1.313124 0.116252 3 1 0 3.923601 -0.283611 0.391990 4 6 0 1.881206 -0.445462 -0.148717 5 1 0 1.896394 -1.536709 -0.115162 6 6 0 0.559519 0.178574 -0.504199 7 1 0 0.244000 -0.160621 -1.501573 8 1 0 0.668416 1.269561 -0.562687 9 6 0 -0.559521 -0.178581 0.504141 10 1 0 -0.244001 0.160615 1.501514 11 1 0 -0.668416 -1.269568 0.562630 12 6 0 -1.881209 0.445452 0.148662 13 1 0 -1.896395 1.536699 0.115087 14 6 0 -2.998335 -0.225299 -0.134878 15 1 0 -3.031735 -1.313135 -0.116263 16 1 0 -3.923612 0.283599 -0.392015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088507 0.000000 3 H 1.086846 1.849606 0.000000 4 C 1.333519 2.118141 2.118948 0.000000 5 H 2.093178 3.076373 2.436601 1.091868 0.000000 6 C 2.521576 2.789973 3.511954 1.504209 2.209249 7 H 3.226936 3.544105 4.140069 2.142847 2.558546 8 H 2.646799 2.459283 3.730949 2.140919 3.095700 9 C 3.599689 3.908026 4.485754 2.540589 2.873946 10 H 3.519181 3.738662 4.335584 2.758096 3.174247 11 H 3.982786 4.534377 4.699771 2.772316 2.666274 12 C 4.884519 4.989068 5.855473 3.877876 4.274208 13 H 5.067394 4.933187 6.104307 4.274204 4.887136 14 C 6.019612 6.228275 6.942204 4.884525 5.067402 15 H 6.228277 6.611869 7.049464 4.989078 4.933198 16 H 6.942205 7.049463 7.906652 5.855479 6.104313 6 7 8 9 10 6 C 0.000000 7 H 1.099709 0.000000 8 H 1.097967 1.762684 0.000000 9 C 1.548083 2.160754 2.177858 0.000000 10 H 2.160753 3.059390 2.514596 1.099709 0.000000 11 H 2.177858 2.514598 3.082309 1.097967 1.762684 12 C 2.540592 2.758100 2.772320 1.504208 2.142847 13 H 2.873941 3.174236 2.666270 2.209249 2.558553 14 C 3.599700 3.519201 3.982799 2.521576 3.226929 15 H 3.908043 3.738691 4.534394 2.789974 3.544094 16 H 4.485764 4.335601 4.699784 3.511953 4.140062 11 12 13 14 15 11 H 0.000000 12 C 2.140918 0.000000 13 H 3.095700 1.091868 0.000000 14 C 2.646798 1.333519 2.093177 0.000000 15 H 2.459283 2.118142 3.076373 1.088507 0.000000 16 H 3.730949 2.118947 2.436600 1.086846 1.849606 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.999174 0.203167 0.150334 2 1 0 3.036870 1.289385 0.209980 3 1 0 3.922392 -0.326552 0.370108 4 6 0 1.879457 -0.441045 -0.180573 5 1 0 1.890330 -1.531932 -0.225551 6 6 0 0.560301 0.212147 -0.490106 7 1 0 0.243600 -0.053224 -1.509242 8 1 0 0.673515 1.304077 -0.470031 9 6 0 -0.560298 -0.212144 0.490095 10 1 0 -0.243596 0.053228 1.509231 11 1 0 -0.673510 -1.304075 0.470021 12 6 0 -1.879455 0.441045 0.180565 13 1 0 -1.890326 1.531933 0.225523 14 6 0 -2.999178 -0.203170 -0.150316 15 1 0 -3.036878 -1.289389 -0.209944 16 1 0 -3.922398 0.326548 -0.370086 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2773241 1.3347689 1.3143448 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4859689734 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19759449. SCF Done: E(RB3LYP) = -234.611710350 A.U. after 8 cycles Convg = 0.4427D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014932 -0.000013651 0.000005752 2 1 0.000002481 0.000005746 -0.000005313 3 1 0.000009741 0.000007570 -0.000010163 4 6 0.000022331 0.000006746 0.000027820 5 1 -0.000008716 -0.000001480 -0.000017305 6 6 -0.000015216 0.000016126 -0.000036435 7 1 -0.000008689 0.000003808 0.000002125 8 1 0.000000767 -0.000003781 0.000009039 9 6 0.000015346 -0.000016322 0.000036621 10 1 0.000008691 -0.000003794 -0.000002183 11 1 -0.000000802 0.000003845 -0.000009012 12 6 -0.000022572 -0.000006593 -0.000028041 13 1 0.000008773 0.000001446 0.000017444 14 6 0.000015070 0.000013690 -0.000005868 15 1 -0.000002500 -0.000005745 0.000005375 16 1 -0.000009773 -0.000007610 0.000010142 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036621 RMS 0.000013694 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000015683 RMS 0.000006657 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.56D-06 DEPred=-7.92D-07 R= 1.97D+00 SS= 1.41D+00 RLast= 2.04D-02 DXNew= 5.6631D-01 6.1147D-02 Trust test= 1.97D+00 RLast= 2.04D-02 DXMaxT set to 3.37D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00230 0.00232 0.00648 0.01704 0.01764 Eigenvalues --- 0.03144 0.03198 0.03198 0.03338 0.04028 Eigenvalues --- 0.04033 0.04858 0.05392 0.09214 0.09336 Eigenvalues --- 0.12842 0.12935 0.14598 0.15999 0.16000 Eigenvalues --- 0.16000 0.16006 0.16091 0.21612 0.21944 Eigenvalues --- 0.22000 0.22054 0.27267 0.30148 0.31460 Eigenvalues --- 0.35064 0.35330 0.35425 0.35427 0.36368 Eigenvalues --- 0.36423 0.36648 0.36708 0.36806 0.37869 Eigenvalues --- 0.62900 0.68087 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-9.20295940D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.90307 0.19894 -0.13708 0.03084 0.00423 Iteration 1 RMS(Cart)= 0.00009019 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05698 0.00000 0.00002 0.00000 0.00001 2.05699 R2 2.05384 0.00000 0.00002 -0.00001 0.00001 2.05385 R3 2.51999 0.00000 0.00003 -0.00004 -0.00001 2.51998 R4 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 R5 2.84254 0.00001 0.00005 0.00002 0.00007 2.84261 R6 2.07815 0.00000 -0.00002 0.00001 -0.00001 2.07813 R7 2.07486 -0.00001 -0.00001 -0.00002 -0.00002 2.07483 R8 2.92545 0.00000 0.00003 0.00000 0.00003 2.92549 R9 2.07815 0.00000 -0.00002 0.00001 -0.00001 2.07813 R10 2.07486 -0.00001 -0.00001 -0.00002 -0.00002 2.07483 R11 2.84254 0.00001 0.00005 0.00002 0.00007 2.84261 R12 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 R13 2.51999 0.00000 0.00003 -0.00004 -0.00001 2.51998 R14 2.05698 0.00000 0.00002 0.00000 0.00001 2.05699 R15 2.05384 0.00000 0.00002 -0.00001 0.00001 2.05385 A1 2.03294 -0.00001 -0.00003 -0.00003 -0.00006 2.03288 A2 2.12322 0.00000 0.00004 -0.00006 -0.00003 2.12319 A3 2.12702 0.00001 -0.00001 0.00009 0.00008 2.12710 A4 2.07661 0.00001 0.00008 0.00002 0.00010 2.07671 A5 2.18665 0.00000 -0.00003 0.00002 -0.00001 2.18664 A6 2.01985 -0.00001 -0.00005 -0.00004 -0.00009 2.01976 A7 1.91609 0.00001 0.00001 0.00007 0.00008 1.91617 A8 1.91523 0.00000 0.00001 -0.00003 -0.00003 1.91521 A9 1.96655 -0.00002 -0.00010 0.00001 -0.00010 1.96645 A10 1.86150 0.00000 0.00009 0.00000 0.00009 1.86159 A11 1.88828 0.00000 0.00000 -0.00002 -0.00002 1.88827 A12 1.91307 0.00000 0.00000 -0.00002 -0.00002 1.91305 A13 1.88828 0.00000 0.00000 -0.00002 -0.00002 1.88827 A14 1.91307 0.00000 0.00000 -0.00002 -0.00002 1.91305 A15 1.96655 -0.00002 -0.00011 0.00000 -0.00010 1.96645 A16 1.86150 0.00000 0.00009 0.00000 0.00009 1.86158 A17 1.91609 0.00001 0.00001 0.00007 0.00008 1.91617 A18 1.91523 0.00000 0.00001 -0.00003 -0.00003 1.91521 A19 2.01985 -0.00001 -0.00005 -0.00004 -0.00009 2.01976 A20 2.18665 0.00000 -0.00003 0.00002 -0.00001 2.18664 A21 2.07661 0.00001 0.00008 0.00002 0.00010 2.07671 A22 2.12322 0.00000 0.00004 -0.00006 -0.00003 2.12319 A23 2.12702 0.00001 -0.00001 0.00009 0.00008 2.12710 A24 2.03294 -0.00001 -0.00003 -0.00003 -0.00006 2.03288 D1 -3.13978 -0.00001 -0.00016 -0.00010 -0.00026 -3.14003 D2 -0.01255 0.00000 0.00000 -0.00005 -0.00004 -0.01259 D3 0.00675 0.00000 0.00001 0.00000 0.00000 0.00675 D4 3.13398 0.00001 0.00017 0.00004 0.00021 3.13420 D5 2.10765 0.00000 0.00018 -0.00007 0.00011 2.10776 D6 0.06712 -0.00001 0.00006 -0.00009 -0.00002 0.06710 D7 -2.06975 0.00000 0.00013 -0.00004 0.00009 -2.06966 D8 -1.04789 0.00001 0.00034 -0.00002 0.00032 -1.04757 D9 -3.08842 0.00000 0.00022 -0.00004 0.00018 -3.08824 D10 1.05790 0.00000 0.00029 0.00000 0.00029 1.05819 D11 1.01995 0.00000 0.00005 -0.00008 -0.00003 1.01992 D12 -1.00351 -0.00001 -0.00006 -0.00005 -0.00012 -1.00362 D13 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D14 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D15 1.11814 0.00000 -0.00011 0.00002 -0.00009 1.11805 D16 -1.01995 0.00000 -0.00005 0.00008 0.00003 -1.01992 D17 -1.11813 0.00000 0.00011 -0.00002 0.00009 -1.11805 D18 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D19 1.00351 0.00001 0.00006 0.00005 0.00012 1.00363 D20 -1.05788 0.00000 -0.00029 -0.00001 -0.00030 -1.05818 D21 2.06977 0.00000 -0.00013 0.00004 -0.00009 2.06968 D22 1.04791 -0.00001 -0.00034 0.00001 -0.00033 1.04758 D23 -2.10763 0.00000 -0.00018 0.00006 -0.00012 -2.10775 D24 3.08844 0.00000 -0.00022 0.00003 -0.00019 3.08825 D25 -0.06710 0.00001 -0.00006 0.00008 0.00002 -0.06708 D26 0.01254 0.00000 0.00000 0.00005 0.00005 0.01259 D27 -3.13399 -0.00001 -0.00017 -0.00004 -0.00021 -3.13420 D28 3.13977 0.00001 0.00016 0.00010 0.00026 3.14003 D29 -0.00675 0.00000 -0.00001 0.00001 0.00000 -0.00675 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000274 0.001800 YES RMS Displacement 0.000090 0.001200 YES Predicted change in Energy=-1.688433D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0885 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0868 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3335 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0919 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5042 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0997 -DE/DX = 0.0 ! ! R7 R(6,8) 1.098 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5481 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0997 -DE/DX = 0.0 ! ! R10 R(9,11) 1.098 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5042 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0919 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3335 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0885 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0868 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.4789 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.6515 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.869 -DE/DX = 0.0 ! ! A4 A(1,4,5) 118.9809 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.2858 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.7286 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.7837 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.7347 -DE/DX = 0.0 ! ! A9 A(4,6,9) 112.6749 -DE/DX = 0.0 ! ! A10 A(7,6,8) 106.6559 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.1907 -DE/DX = 0.0 ! ! A12 A(8,6,9) 109.6109 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.1906 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.6109 -DE/DX = 0.0 ! ! A15 A(6,9,12) 112.6751 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.6559 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.7837 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.7347 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.7287 -DE/DX = 0.0 ! ! A20 A(9,12,14) 125.2858 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.9808 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.6515 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.869 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.4789 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.8959 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -0.7188 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.387 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 179.564 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 120.7594 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 3.8458 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) -118.5878 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -60.0397 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) -176.9533 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) 60.6131 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) 58.4388 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -57.4967 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) -180.0 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -180.0 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) 64.0645 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -58.4387 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -64.0644 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) -179.9999 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) 57.4969 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -60.6119 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 118.5891 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 60.0409 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -120.7581 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 176.9544 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -3.8446 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) 0.7186 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) -179.5642 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 179.8957 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -0.387 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.998326 0.225288 0.134849 2 1 0 3.031722 1.313124 0.116252 3 1 0 3.923601 -0.283611 0.391990 4 6 0 1.881206 -0.445462 -0.148717 5 1 0 1.896394 -1.536709 -0.115162 6 6 0 0.559519 0.178574 -0.504199 7 1 0 0.244000 -0.160621 -1.501573 8 1 0 0.668416 1.269561 -0.562687 9 6 0 -0.559521 -0.178581 0.504141 10 1 0 -0.244001 0.160615 1.501514 11 1 0 -0.668416 -1.269568 0.562630 12 6 0 -1.881209 0.445452 0.148662 13 1 0 -1.896395 1.536699 0.115087 14 6 0 -2.998335 -0.225299 -0.134878 15 1 0 -3.031735 -1.313135 -0.116263 16 1 0 -3.923612 0.283599 -0.392015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088507 0.000000 3 H 1.086846 1.849606 0.000000 4 C 1.333519 2.118141 2.118948 0.000000 5 H 2.093178 3.076373 2.436601 1.091868 0.000000 6 C 2.521576 2.789973 3.511954 1.504209 2.209249 7 H 3.226936 3.544105 4.140069 2.142847 2.558546 8 H 2.646799 2.459283 3.730949 2.140919 3.095700 9 C 3.599689 3.908026 4.485754 2.540589 2.873946 10 H 3.519181 3.738662 4.335584 2.758096 3.174247 11 H 3.982786 4.534377 4.699771 2.772316 2.666274 12 C 4.884519 4.989068 5.855473 3.877876 4.274208 13 H 5.067394 4.933187 6.104307 4.274204 4.887136 14 C 6.019612 6.228275 6.942204 4.884525 5.067402 15 H 6.228277 6.611869 7.049464 4.989078 4.933198 16 H 6.942205 7.049463 7.906652 5.855479 6.104313 6 7 8 9 10 6 C 0.000000 7 H 1.099709 0.000000 8 H 1.097967 1.762684 0.000000 9 C 1.548083 2.160754 2.177858 0.000000 10 H 2.160753 3.059390 2.514596 1.099709 0.000000 11 H 2.177858 2.514598 3.082309 1.097967 1.762684 12 C 2.540592 2.758100 2.772320 1.504208 2.142847 13 H 2.873941 3.174236 2.666270 2.209249 2.558553 14 C 3.599700 3.519201 3.982799 2.521576 3.226929 15 H 3.908043 3.738691 4.534394 2.789974 3.544094 16 H 4.485764 4.335601 4.699784 3.511953 4.140062 11 12 13 14 15 11 H 0.000000 12 C 2.140918 0.000000 13 H 3.095700 1.091868 0.000000 14 C 2.646798 1.333519 2.093177 0.000000 15 H 2.459283 2.118142 3.076373 1.088507 0.000000 16 H 3.730949 2.118947 2.436600 1.086846 1.849606 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.999174 0.203167 0.150334 2 1 0 3.036870 1.289385 0.209980 3 1 0 3.922392 -0.326552 0.370108 4 6 0 1.879457 -0.441045 -0.180573 5 1 0 1.890330 -1.531932 -0.225551 6 6 0 0.560301 0.212147 -0.490106 7 1 0 0.243600 -0.053224 -1.509242 8 1 0 0.673515 1.304077 -0.470031 9 6 0 -0.560298 -0.212144 0.490095 10 1 0 -0.243596 0.053228 1.509231 11 1 0 -0.673510 -1.304075 0.470021 12 6 0 -1.879455 0.441045 0.180565 13 1 0 -1.890326 1.531933 0.225523 14 6 0 -2.999178 -0.203170 -0.150316 15 1 0 -3.036878 -1.289389 -0.209944 16 1 0 -3.922398 0.326548 -0.370086 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2773241 1.3347689 1.3143448 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18735 -10.18721 -10.18699 -10.18694 -10.17617 Alpha occ. eigenvalues -- -10.17617 -0.80863 -0.76794 -0.70913 -0.63050 Alpha occ. eigenvalues -- -0.55582 -0.54729 -0.47485 -0.45812 -0.43915 Alpha occ. eigenvalues -- -0.40102 -0.39953 -0.38019 -0.35062 -0.33828 Alpha occ. eigenvalues -- -0.32901 -0.25909 -0.24665 Alpha virt. eigenvalues -- 0.01994 0.02740 0.10998 0.11370 0.12809 Alpha virt. eigenvalues -- 0.14703 0.15083 0.15795 0.18784 0.18827 Alpha virt. eigenvalues -- 0.19139 0.20592 0.24366 0.29684 0.31244 Alpha virt. eigenvalues -- 0.37519 0.37742 0.48794 0.51648 0.53035 Alpha virt. eigenvalues -- 0.53184 0.54845 0.58048 0.60560 0.60760 Alpha virt. eigenvalues -- 0.65082 0.66974 0.67848 0.68781 0.70383 Alpha virt. eigenvalues -- 0.74651 0.76287 0.79367 0.83501 0.84898 Alpha virt. eigenvalues -- 0.86694 0.87552 0.90043 0.90131 0.93154 Alpha virt. eigenvalues -- 0.93340 0.95924 0.96570 0.99380 1.10445 Alpha virt. eigenvalues -- 1.17506 1.18920 1.30453 1.30960 1.33667 Alpha virt. eigenvalues -- 1.37832 1.47344 1.48766 1.60933 1.62171 Alpha virt. eigenvalues -- 1.67715 1.71123 1.75447 1.85542 1.90208 Alpha virt. eigenvalues -- 1.91168 1.94121 1.98934 1.99918 2.01713 Alpha virt. eigenvalues -- 2.08914 2.13631 2.20150 2.23356 2.25379 Alpha virt. eigenvalues -- 2.34890 2.35739 2.41823 2.46360 2.51944 Alpha virt. eigenvalues -- 2.59878 2.61720 2.78459 2.78807 2.85127 Alpha virt. eigenvalues -- 2.93622 4.10563 4.12832 4.18609 4.32153 Alpha virt. eigenvalues -- 4.39383 4.51477 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.007050 0.368717 0.365379 0.684987 -0.047489 -0.032343 2 H 0.368717 0.574892 -0.043773 -0.035268 0.006120 -0.012413 3 H 0.365379 -0.043773 0.568439 -0.024702 -0.008201 0.004904 4 C 0.684987 -0.035268 -0.024702 4.770391 0.367101 0.388361 5 H -0.047489 0.006120 -0.008201 0.367101 0.610143 -0.056899 6 C -0.032343 -0.012413 0.004904 0.388361 -0.056899 5.054533 7 H 0.000816 0.000154 -0.000207 -0.032391 -0.001951 0.363104 8 H -0.006775 0.007093 0.000054 -0.037947 0.005400 0.367802 9 C -0.001595 0.000191 -0.000103 -0.041030 -0.002107 0.351928 10 H 0.001651 0.000066 -0.000051 0.000502 -0.000168 -0.044004 11 H 0.000082 0.000020 0.000005 -0.002065 0.004042 -0.038447 12 C -0.000045 -0.000008 0.000002 0.003959 0.000030 -0.041030 13 H 0.000000 0.000000 0.000000 0.000030 0.000006 -0.002107 14 C -0.000001 0.000000 0.000000 -0.000045 0.000000 -0.001595 15 H 0.000000 0.000000 0.000000 -0.000008 0.000000 0.000191 16 H 0.000000 0.000000 0.000000 0.000002 0.000000 -0.000103 7 8 9 10 11 12 1 C 0.000816 -0.006775 -0.001595 0.001651 0.000082 -0.000045 2 H 0.000154 0.007093 0.000191 0.000066 0.000020 -0.000008 3 H -0.000207 0.000054 -0.000103 -0.000051 0.000005 0.000002 4 C -0.032391 -0.037947 -0.041030 0.000502 -0.002065 0.003959 5 H -0.001951 0.005400 -0.002107 -0.000168 0.004042 0.000030 6 C 0.363104 0.367802 0.351928 -0.044004 -0.038447 -0.041030 7 H 0.596271 -0.035495 -0.044004 0.006301 -0.004591 0.000502 8 H -0.035495 0.597702 -0.038447 -0.004591 0.005350 -0.002065 9 C -0.044004 -0.038447 5.054533 0.363104 0.367802 0.388361 10 H 0.006301 -0.004591 0.363104 0.596271 -0.035495 -0.032391 11 H -0.004591 0.005350 0.367802 -0.035495 0.597703 -0.037947 12 C 0.000502 -0.002065 0.388361 -0.032391 -0.037947 4.770391 13 H -0.000168 0.004042 -0.056900 -0.001951 0.005400 0.367101 14 C 0.001651 0.000082 -0.032343 0.000816 -0.006775 0.684987 15 H 0.000066 0.000020 -0.012413 0.000154 0.007093 -0.035268 16 H -0.000051 0.000005 0.004904 -0.000207 0.000054 -0.024702 13 14 15 16 1 C 0.000000 -0.000001 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000030 -0.000045 -0.000008 0.000002 5 H 0.000006 0.000000 0.000000 0.000000 6 C -0.002107 -0.001595 0.000191 -0.000103 7 H -0.000168 0.001651 0.000066 -0.000051 8 H 0.004042 0.000082 0.000020 0.000005 9 C -0.056900 -0.032343 -0.012413 0.004904 10 H -0.001951 0.000816 0.000154 -0.000207 11 H 0.005400 -0.006775 0.007093 0.000054 12 C 0.367101 0.684987 -0.035268 -0.024702 13 H 0.610144 -0.047489 0.006120 -0.008201 14 C -0.047489 5.007051 0.368717 0.365378 15 H 0.006120 0.368717 0.574892 -0.043773 16 H -0.008201 0.365378 -0.043773 0.568439 Mulliken atomic charges: 1 1 C -0.340435 2 H 0.134209 3 H 0.138254 4 C -0.041879 5 H 0.123972 6 C -0.301883 7 H 0.149994 8 H 0.137768 9 C -0.301883 10 H 0.149994 11 H 0.137768 12 C -0.041878 13 H 0.123972 14 C -0.340435 15 H 0.134209 16 H 0.138254 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.067972 4 C 0.082093 6 C -0.014121 9 C -0.014121 12 C 0.082093 14 C -0.067972 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 926.2721 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.3820 YY= -35.8018 ZZ= -40.5344 XY= -0.1567 XZ= 1.1432 YZ= 0.4382 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1426 YY= 2.4376 ZZ= -2.2950 XY= -0.1567 XZ= 1.1432 YZ= 0.4382 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0001 XXZ= 0.0001 XZZ= 0.0001 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1038.5349 YYYY= -100.4546 ZZZZ= -83.7473 XXXY= -8.2920 XXXZ= 27.3125 YYYX= 1.1986 YYYZ= 0.9522 ZZZX= -0.3391 ZZZY= 0.9001 XXYY= -187.1080 XXZZ= -215.9068 YYZZ= -33.4082 XXYZ= 0.2015 YYXZ= 0.4447 ZZXY= -0.0973 N-N= 2.114859689734D+02 E-N=-9.649385210265D+02 KE= 2.322230983619D+02 1\1\GINC-CX1-7-36-2\FOpt\RB3LYP\6-31G(d)\C6H10\SCAN-USER-1\26-Nov-2012 \0\\# opt b3lyp/6-31g(d) geom=connectivity\\Title Card Required\\0,1\C ,2.9983258578,0.2252883565,0.1348494905\H,3.0317221864,1.3131244455,0. 1162516959\H,3.923601172,-0.2836106663,0.3919899457\C,1.8812055566,-0. 4454618773,-0.1487171491\H,1.8963942037,-1.5367085509,-0.1151622218\C, 0.5595191311,0.1785740975,-0.5041992741\H,0.2440000122,-0.1606209151,- 1.5015729414\H,0.6684156832,1.2695608364,-0.5626871471\C,-0.5595208829 ,-0.1785807593,0.5041409612\H,-0.2440008335,0.1606151792,1.5015142039\ H,-0.6684156347,-1.2695677181,0.5626304347\C,-1.881208972,0.4454524045 ,0.1486619761\H,-1.8963954296,1.5366985981,0.1150872502\C,-2.998335282 3,-0.2252990721,-0.134878402\H,-3.0317350115,-1.3131347351,-0.11626272 48\H,-3.9236119465,0.2835992565,-0.392015278\\Version=EM64L-G09RevC.01 \State=1-A\HF=-234.6117104\RMSD=4.427e-09\RMSF=1.369e-05\Dipole=0.0000 01,-0.0000001,-0.0000007\Quadrupole=-0.1052816,1.8403664,-1.7350848,-0 .0628119,0.8556133,0.0735102\PG=C01 [X(C6H10)]\\@ FROM WHENCE IT HAPPENS, THAT THEY WHICH TRUST TO BOOKS, DO AS THEY THAT CAST UP MANY LITTLE SUMMS INTO GREATER, WITHOUT CONSIDERING WETHER THOSE LITTLE SUMMES WERE RIGHTLY CAST UP OR NOT... AND AT LAST FINDING THE ERROUR VISIBLE, AND NOT MISTRUSTING THEIR FIRST GROUNDS, KNOW NOT WHICH WAY TO CLEERE THEMSELVES... BUT SPEND TIME IN FLUTTERING OVER THEIR BOOKES.... AS BIRDS THAT ENTERING BY THE CHIMNEY, AND FINDING THEMSELVES INCLOSED IN A CHAMBER, FLUTTER AT THE FALSE LIGHT OF A GLASSE WINDOW, FOR WANT OF WIT TO CONSIDER WHICH WAY THEY CAME IN.... LEVIATHAN Job cpu time: 0 days 0 hours 5 minutes 4.5 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 26 14:00:20 2012.