Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/64809/Gau-25873.inp -scrdir=/home/scan-user-1/run/64809/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 25874. 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 29-Oct-2012 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2847760.cx1b/rwf ---------------------------------------------- # opt=noeigen b3lyp/6-31g(d) geom=connectivity ---------------------------------------------- 1/11=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; 1/11=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; 1/11=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 -0.05615 -0.69017 0.80153 C -0.21543 0.49247 0.09139 H 0.02494 -0.69359 1.87074 H -0.00953 -1.63817 0.29881 H -0.25497 1.41183 0.64847 C -0.32743 0.56599 -1.29077 H -0.45001 1.5057 -1.79247 H -0.29446 -0.31883 -1.89874 C -1.74886 -1.3679 0.45073 C -1.74625 -0.31805 -0.45819 H -1.94206 -1.20467 1.49275 H -1.55694 -2.37647 0.1352 H -1.94455 0.67092 -0.08434 C -1.50483 -0.4613 -1.81815 H -1.51481 0.3826 -2.4796 H -1.30064 -1.42428 -2.2478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3886 estimate D2E/DX2 ! ! R2 R(1,3) 1.0723 estimate D2E/DX2 ! ! R3 R(1,4) 1.0741 estimate D2E/DX2 ! ! R4 R(2,5) 1.0757 estimate D2E/DX2 ! ! R5 R(2,6) 1.3886 estimate D2E/DX2 ! ! R6 R(6,7) 1.0723 estimate D2E/DX2 ! ! R7 R(6,8) 1.0741 estimate D2E/DX2 ! ! R8 R(8,14) 1.2214 estimate D2E/DX2 ! ! R9 R(9,10) 1.3886 estimate D2E/DX2 ! ! R10 R(9,11) 1.0723 estimate D2E/DX2 ! ! R11 R(9,12) 1.0741 estimate D2E/DX2 ! ! R12 R(10,13) 1.0757 estimate D2E/DX2 ! ! R13 R(10,14) 1.3886 estimate D2E/DX2 ! ! R14 R(14,15) 1.0723 estimate D2E/DX2 ! ! R15 R(14,16) 1.0741 estimate D2E/DX2 ! ! A1 A(2,1,3) 121.4208 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.1518 estimate D2E/DX2 ! ! A3 A(3,1,4) 117.4274 estimate D2E/DX2 ! ! A4 A(1,2,5) 117.8558 estimate D2E/DX2 ! ! A5 A(1,2,6) 124.2884 estimate D2E/DX2 ! ! A6 A(5,2,6) 117.8558 estimate D2E/DX2 ! ! A7 A(2,6,7) 121.4208 estimate D2E/DX2 ! ! A8 A(2,6,8) 121.1518 estimate D2E/DX2 ! ! A9 A(7,6,8) 117.4274 estimate D2E/DX2 ! ! A10 A(6,8,14) 91.6232 estimate D2E/DX2 ! ! A11 A(10,9,11) 121.4208 estimate D2E/DX2 ! ! A12 A(10,9,12) 121.1518 estimate D2E/DX2 ! ! A13 A(11,9,12) 117.4274 estimate D2E/DX2 ! ! A14 A(9,10,13) 117.8558 estimate D2E/DX2 ! ! A15 A(9,10,14) 124.2884 estimate D2E/DX2 ! ! A16 A(13,10,14) 117.8558 estimate D2E/DX2 ! ! A17 A(8,14,10) 102.9952 estimate D2E/DX2 ! ! A18 A(8,14,15) 82.9184 estimate D2E/DX2 ! ! A19 A(8,14,16) 83.673 estimate D2E/DX2 ! ! A20 A(10,14,15) 121.4208 estimate D2E/DX2 ! ! A21 A(10,14,16) 121.1518 estimate D2E/DX2 ! ! A22 A(15,14,16) 117.4274 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 0.0285 estimate D2E/DX2 ! ! D2 D(3,1,2,6) -179.9504 estimate D2E/DX2 ! ! D3 D(4,1,2,5) -179.9751 estimate D2E/DX2 ! ! D4 D(4,1,2,6) 0.046 estimate D2E/DX2 ! ! D5 D(1,2,6,7) 179.9504 estimate D2E/DX2 ! ! D6 D(1,2,6,8) -0.046 estimate D2E/DX2 ! ! D7 D(5,2,6,7) -0.0285 estimate D2E/DX2 ! ! D8 D(5,2,6,8) 179.9751 estimate D2E/DX2 ! ! D9 D(2,6,8,14) 89.5598 estimate D2E/DX2 ! ! D10 D(7,6,8,14) -90.4368 estimate D2E/DX2 ! ! D11 D(6,8,14,10) -48.0542 estimate D2E/DX2 ! ! D12 D(6,8,14,15) 72.6406 estimate D2E/DX2 ! ! D13 D(6,8,14,16) -168.6227 estimate D2E/DX2 ! ! D14 D(11,9,10,13) 0.0285 estimate D2E/DX2 ! ! D15 D(11,9,10,14) -179.9504 estimate D2E/DX2 ! ! D16 D(12,9,10,13) -179.9751 estimate D2E/DX2 ! ! D17 D(12,9,10,14) 0.046 estimate D2E/DX2 ! ! D18 D(9,10,14,8) -90.4667 estimate D2E/DX2 ! ! D19 D(9,10,14,15) 179.9504 estimate D2E/DX2 ! ! D20 D(9,10,14,16) -0.046 estimate D2E/DX2 ! ! D21 D(13,10,14,8) 89.5543 estimate D2E/DX2 ! ! D22 D(13,10,14,15) -0.0285 estimate D2E/DX2 ! ! D23 D(13,10,14,16) 179.9751 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 70 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.056152 -0.690170 0.801534 2 6 0 -0.215429 0.492466 0.091386 3 1 0 0.024942 -0.693585 1.870739 4 1 0 -0.009532 -1.638172 0.298806 5 1 0 -0.254966 1.411833 0.648475 6 6 0 -0.327432 0.565992 -1.290771 7 1 0 -0.450014 1.505703 -1.792470 8 1 0 -0.294457 -0.318828 -1.898737 9 6 0 -1.748858 -1.367897 0.450729 10 6 0 -1.746248 -0.318052 -0.458186 11 1 0 -1.942057 -1.204666 1.492754 12 1 0 -1.556941 -2.376472 0.135197 13 1 0 -1.944551 0.670919 -0.084344 14 6 0 -1.504828 -0.461304 -1.818150 15 1 0 -1.514808 0.382597 -2.479602 16 1 0 -1.300637 -1.424281 -2.247802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388635 0.000000 3 H 1.072281 2.151881 0.000000 4 H 1.074066 2.150590 1.834232 0.000000 5 H 2.116925 1.075707 2.450524 3.079779 0.000000 6 C 2.455458 1.388635 3.421381 2.736083 2.116925 7 H 3.421381 2.151881 4.299018 3.801501 2.450524 8 H 2.736083 2.150590 3.801501 2.578962 3.079779 9 C 1.856780 2.437516 2.370125 1.766744 3.161916 10 C 2.140512 1.817244 2.949921 2.309098 2.537936 11 H 2.073434 2.797379 2.067163 2.312594 3.225702 12 H 2.353718 3.167394 2.889043 1.722304 4.038546 13 H 2.490662 1.747166 3.092431 3.036940 1.985114 14 C 3.002297 2.493703 4.000257 2.846476 3.339916 15 H 3.747580 2.882782 4.738614 3.750854 3.525818 16 H 3.374331 3.213004 4.387876 2.863199 4.186333 6 7 8 9 10 6 C 0.000000 7 H 1.072281 0.000000 8 H 1.074066 1.834232 0.000000 9 C 2.965333 3.869950 2.955642 0.000000 10 C 1.867557 2.605114 2.045211 1.388635 0.000000 11 H 3.672908 4.512759 3.873178 1.072281 2.151881 12 H 3.493304 4.473531 3.156684 1.074066 2.150590 13 H 2.020285 2.418305 2.644699 2.116925 1.075707 14 C 1.649160 2.232131 1.221389 2.455458 1.388635 15 H 1.690212 1.693312 1.522714 3.421381 2.151881 16 H 2.413342 3.084751 1.535014 2.736083 2.150590 11 12 13 14 15 11 H 0.000000 12 H 1.834232 0.000000 13 H 2.450524 3.079779 0.000000 14 C 3.421381 2.736083 2.116925 0.000000 15 H 4.299018 3.801501 2.450524 1.072281 0.000000 16 H 3.801501 2.578962 3.079779 1.074066 1.834232 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.273529 0.673786 -0.473923 2 6 0 0.131522 1.157733 0.150515 3 1 0 2.251463 1.006793 -0.186625 4 1 0 1.209915 -0.050105 -1.264841 5 1 0 0.256753 1.881847 0.936086 6 6 0 -1.161534 0.767836 -0.172433 7 1 0 -2.011848 1.171456 0.341223 8 1 0 -1.347627 0.048676 -0.948188 9 6 0 1.147883 -1.057507 0.185220 10 6 0 -0.111842 -0.598894 0.547264 11 1 0 2.018344 -0.814778 0.762425 12 1 0 1.286918 -1.670336 -0.685830 13 1 0 -0.190082 0.011658 1.429449 14 6 0 -1.277240 -0.877164 -0.154677 15 1 0 -2.227563 -0.499033 0.167333 16 1 0 -1.260183 -1.480921 -1.042823 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0975243 4.5328497 3.0786972 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 252.4319514033 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=19757342. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.153895906 A.U. after 21 cycles Convg = 0.5565D-08 -V/T = 2.0015 ********************************************************************** 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 -- -10.21961 -10.21410 -10.20456 -10.16864 -10.13997 Alpha occ. eigenvalues -- -10.12392 -0.95184 -0.80304 -0.71784 -0.66253 Alpha occ. eigenvalues -- -0.60011 -0.54779 -0.52626 -0.49622 -0.45291 Alpha occ. eigenvalues -- -0.44097 -0.43273 -0.38901 -0.34693 -0.34410 Alpha occ. eigenvalues -- -0.33386 -0.19947 -0.08246 Alpha virt. eigenvalues -- -0.00572 0.05880 0.08151 0.10381 0.11830 Alpha virt. eigenvalues -- 0.13270 0.15264 0.16053 0.16585 0.21648 Alpha virt. eigenvalues -- 0.22053 0.23941 0.25090 0.28108 0.33758 Alpha virt. eigenvalues -- 0.35308 0.39220 0.47428 0.48590 0.50307 Alpha virt. eigenvalues -- 0.52611 0.55231 0.56139 0.58594 0.59967 Alpha virt. eigenvalues -- 0.62551 0.64735 0.74180 0.77635 0.78151 Alpha virt. eigenvalues -- 0.79901 0.81669 0.85840 0.86333 0.87819 Alpha virt. eigenvalues -- 0.88292 0.90566 0.91296 0.92448 0.94399 Alpha virt. eigenvalues -- 0.99055 1.00608 1.09606 1.12230 1.14526 Alpha virt. eigenvalues -- 1.19473 1.25113 1.29895 1.37513 1.38904 Alpha virt. eigenvalues -- 1.41759 1.48718 1.56076 1.59531 1.73968 Alpha virt. eigenvalues -- 1.79447 1.82121 1.86244 1.95096 2.00083 Alpha virt. eigenvalues -- 2.02484 2.02953 2.07988 2.12556 2.16407 Alpha virt. eigenvalues -- 2.18810 2.24170 2.27359 2.32573 2.35906 Alpha virt. eigenvalues -- 2.39538 2.42432 2.44615 2.51509 2.59152 Alpha virt. eigenvalues -- 2.62340 2.69199 2.79950 2.83840 2.92558 Alpha virt. eigenvalues -- 2.96706 4.16299 4.26097 4.34530 4.37239 Alpha virt. eigenvalues -- 4.51251 4.61287 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.284200 0.657489 0.371168 0.418406 -0.043226 -0.028917 2 C 0.657489 5.626852 -0.028019 -0.009237 0.390617 0.611551 3 H 0.371168 -0.028019 0.556486 -0.042780 -0.007651 0.004620 4 H 0.418406 -0.009237 -0.042780 0.634128 0.004749 -0.000584 5 H -0.043226 0.390617 -0.007651 0.004749 0.603795 -0.055843 6 C -0.028917 0.611551 0.004620 -0.000584 -0.055843 5.759134 7 H 0.005002 -0.048619 -0.000123 -0.000220 -0.005252 0.354890 8 H -0.002039 0.030329 -0.000317 0.007039 0.003189 0.382130 9 C -0.177560 -0.273012 0.002308 -0.108667 0.006273 -0.063317 10 C -0.080538 -0.457960 0.005165 -0.043042 -0.023872 -0.171973 11 H -0.000256 -0.001624 -0.012561 -0.001067 0.000158 0.002502 12 H -0.026547 0.010162 0.002038 -0.010495 -0.000332 0.001743 13 H -0.028190 -0.104437 -0.000380 0.001805 0.003242 -0.082417 14 C -0.024381 -0.201576 0.000053 -0.003228 0.008505 -0.278145 15 H 0.000116 -0.001843 0.000020 -0.000621 -0.000518 -0.051839 16 H -0.001196 0.001475 -0.000015 0.000574 -0.000230 -0.040478 7 8 9 10 11 12 1 C 0.005002 -0.002039 -0.177560 -0.080538 -0.000256 -0.026547 2 C -0.048619 0.030329 -0.273012 -0.457960 -0.001624 0.010162 3 H -0.000123 -0.000317 0.002308 0.005165 -0.012561 0.002038 4 H -0.000220 0.007039 -0.108667 -0.043042 -0.001067 -0.010495 5 H -0.005252 0.003189 0.006273 -0.023872 0.000158 -0.000332 6 C 0.354890 0.382130 -0.063317 -0.171973 0.002502 0.001743 7 H 0.561715 -0.038141 0.001268 0.016437 0.000029 -0.000052 8 H -0.038141 0.681694 -0.011410 -0.083306 -0.000237 0.001497 9 C 0.001268 -0.011410 5.629069 0.683181 0.368249 0.391018 10 C 0.016437 -0.083306 0.683181 5.172923 -0.024038 -0.043658 11 H 0.000029 -0.000237 0.368249 -0.024038 0.550019 -0.035598 12 H -0.000052 0.001497 0.391018 -0.043658 -0.035598 0.581631 13 H 0.002681 0.009935 -0.008632 0.456195 -0.005423 0.003448 14 C -0.012654 -0.121590 0.010979 0.592823 0.005002 -0.012052 15 H -0.017708 -0.069234 0.005136 0.000602 -0.000185 -0.000040 16 H 0.004100 -0.020258 -0.003670 -0.025675 0.000200 0.003832 13 14 15 16 1 C -0.028190 -0.024381 0.000116 -0.001196 2 C -0.104437 -0.201576 -0.001843 0.001475 3 H -0.000380 0.000053 0.000020 -0.000015 4 H 0.001805 -0.003228 -0.000621 0.000574 5 H 0.003242 0.008505 -0.000518 -0.000230 6 C -0.082417 -0.278145 -0.051839 -0.040478 7 H 0.002681 -0.012654 -0.017708 0.004100 8 H 0.009935 -0.121590 -0.069234 -0.020258 9 C -0.008632 0.010979 0.005136 -0.003670 10 C 0.456195 0.592823 0.000602 -0.025675 11 H -0.005423 0.005002 -0.000185 0.000200 12 H 0.003448 -0.012052 -0.000040 0.003832 13 H 0.586483 -0.030524 -0.003362 0.002822 14 C -0.030524 5.721288 0.401854 0.379426 15 H -0.003362 0.401854 0.545153 -0.021442 16 H 0.002822 0.379426 -0.021442 0.517439 Mulliken atomic charges: 1 1 C -0.323531 2 C -0.202145 3 H 0.149988 4 H 0.153239 5 H 0.116398 6 C -0.343058 7 H 0.176648 8 H 0.230719 9 C -0.451212 10 C 0.026736 11 H 0.154831 12 H 0.133406 13 H 0.196754 14 C -0.435778 15 H 0.213910 16 H 0.203095 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.020304 2 C -0.085748 6 C 0.064309 9 C -0.162975 10 C 0.223491 14 C -0.018773 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 485.6895 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.5535 Y= -0.5023 Z= -0.0030 Tot= 1.6327 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.4002 YY= -45.4819 ZZ= -38.1908 XY= 0.5114 XZ= 0.4719 YZ= 6.0072 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.6241 YY= -6.4576 ZZ= 0.8335 XY= 0.5114 XZ= 0.4719 YZ= 6.0072 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.1677 YYY= 0.0227 ZZZ= 0.5832 XYY= -1.5820 XXY= 2.4276 XXZ= 1.0402 XZZ= -1.3604 YZZ= -1.8956 YYZ= -0.6404 XYZ= -0.8484 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -298.5791 YYYY= -269.7243 ZZZZ= -93.1764 XXXY= 0.1037 XXXZ= 1.8095 YYYX= 2.9951 YYYZ= 19.6032 ZZZX= 1.6187 ZZZY= 10.4122 XXYY= -99.7872 XXZZ= -70.6920 YYZZ= -57.8429 XXYZ= 8.5325 YYXZ= -0.3565 ZZXY= 1.0823 N-N= 2.524319514033D+02 E-N=-1.046926123683D+03 KE= 2.338044127106D+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 0.041766813 0.019917268 -0.002892858 2 6 0.183328520 0.047299692 0.059870088 3 1 0.006907168 0.001847989 0.006992192 4 1 0.051654380 0.003976805 0.005036671 5 1 -0.004820510 0.006287320 0.000755482 6 6 0.111701937 0.044040314 0.015685337 7 1 -0.000054483 0.009815328 0.000133942 8 1 0.127175011 -0.001412215 -0.014366063 9 6 -0.066847922 -0.022071736 -0.012958676 10 6 -0.179842398 -0.048584229 -0.010275319 11 1 -0.019051314 -0.001378549 0.001154844 12 1 -0.010135554 -0.007603118 -0.002694699 13 1 -0.050629667 -0.010396947 -0.006930593 14 6 -0.136058534 -0.020109449 -0.012082001 15 1 -0.057124664 -0.010129906 -0.024603044 16 1 0.002031218 -0.011498566 -0.002825303 ------------------------------------------------------------------- Cartesian Forces: Max 0.183328520 RMS 0.054382649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.963205210 RMS 0.207862339 Search for a local minimum. Step number 1 out of a maximum of 70 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 0.00446 0.01672 0.02239 0.02239 Eigenvalues --- 0.02239 0.02239 0.02239 0.02239 0.02239 Eigenvalues --- 0.02239 0.04762 0.08824 0.11998 0.12489 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22000 Eigenvalues --- 0.22000 0.23168 0.25000 0.36518 0.36518 Eigenvalues --- 0.36721 0.36721 0.36721 0.36721 0.36943 Eigenvalues --- 0.36943 0.36943 0.36943 0.47557 0.47557 Eigenvalues --- 0.47557 0.47557 RFO step: Lambda=-1.53071727D+00 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.369 Iteration 1 RMS(Cart)= 0.35954249 RMS(Int)= 0.01361235 Iteration 2 RMS(Cart)= 0.04639531 RMS(Int)= 0.00054634 Iteration 3 RMS(Cart)= 0.00097982 RMS(Int)= 0.00047888 Iteration 4 RMS(Cart)= 0.00000046 RMS(Int)= 0.00047888 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62414 -0.00575 0.00000 -0.00106 -0.00106 2.62308 R2 2.02632 0.00748 0.00000 0.00145 0.00145 2.02777 R3 2.02969 -0.00362 0.00000 -0.00070 -0.00070 2.02899 R4 2.03279 0.00594 0.00000 0.00116 0.00116 2.03395 R5 2.62414 0.08770 0.00000 0.01612 0.01612 2.64026 R6 2.02632 0.00855 0.00000 0.00166 0.00166 2.02798 R7 2.02969 0.14616 0.00000 0.02839 0.02839 2.05808 R8 2.30809 0.52367 0.00000 0.10954 0.10954 2.41763 R9 2.62414 0.01419 0.00000 0.00261 0.00261 2.62675 R10 2.02632 0.00434 0.00000 0.00084 0.00084 2.02716 R11 2.02969 0.00613 0.00000 0.00119 0.00119 2.03088 R12 2.03279 -0.00263 0.00000 -0.00051 -0.00051 2.03228 R13 2.62414 0.01643 0.00000 0.00302 0.00302 2.62716 R14 2.02632 0.00774 0.00000 0.00150 0.00150 2.02782 R15 2.02969 0.01182 0.00000 0.00230 0.00230 2.03199 A1 2.11919 -0.00726 0.00000 -0.00158 -0.00160 2.11759 A2 2.11450 0.01191 0.00000 0.00260 0.00258 2.11707 A3 2.04949 -0.00465 0.00000 -0.00101 -0.00103 2.04846 A4 2.05697 -0.02443 0.00000 -0.00512 -0.00514 2.05183 A5 2.16924 0.05521 0.00000 0.01163 0.01160 2.18084 A6 2.05697 -0.03077 0.00000 -0.00650 -0.00653 2.05044 A7 2.11919 -0.08383 0.00000 -0.01828 -0.01854 2.10066 A8 2.11450 0.15803 0.00000 0.03446 0.03420 2.14870 A9 2.04949 -0.07419 0.00000 -0.01618 -0.01643 2.03306 A10 1.59913 0.96321 0.00000 0.19941 0.19941 1.79854 A11 2.11919 -0.00132 0.00000 -0.00029 -0.00029 2.11890 A12 2.11450 0.00165 0.00000 0.00036 0.00035 2.11485 A13 2.04949 -0.00033 0.00000 -0.00007 -0.00008 2.04942 A14 2.05697 0.00655 0.00000 0.00136 0.00132 2.05830 A15 2.16924 -0.01817 0.00000 -0.00383 -0.00386 2.16538 A16 2.05697 0.01160 0.00000 0.00246 0.00243 2.05940 A17 1.79761 0.76133 0.00000 0.16738 0.16720 1.96480 A18 1.44720 -0.26715 0.00000 -0.05700 -0.05732 1.38988 A19 1.46037 -0.26955 0.00000 -0.05772 -0.05658 1.40379 A20 2.11919 0.04581 0.00000 0.00995 0.00973 2.12892 A21 2.11450 -0.03992 0.00000 -0.00917 -0.00886 2.10563 A22 2.04949 -0.00591 0.00000 -0.00078 -0.00270 2.04679 D1 0.00050 0.02287 0.00000 0.00543 0.00543 0.00593 D2 -3.14073 -0.03414 0.00000 -0.00810 -0.00811 3.13435 D3 -3.14116 0.07305 0.00000 0.01734 0.01734 -3.12381 D4 0.00080 0.01604 0.00000 0.00381 0.00380 0.00461 D5 3.14073 0.20062 0.00000 0.04770 0.04768 -3.09478 D6 -0.00080 0.01703 0.00000 0.00396 0.00398 0.00318 D7 -0.00050 0.14360 0.00000 0.03417 0.03415 0.03365 D8 3.14116 -0.03998 0.00000 -0.00957 -0.00955 3.13161 D9 1.56311 0.53311 0.00000 0.12785 0.12789 1.69100 D10 -1.57842 0.35661 0.00000 0.08580 0.08577 -1.49265 D11 -0.83870 -0.06603 0.00000 -0.01543 -0.01546 -0.85416 D12 1.26782 -0.07669 0.00000 -0.01757 -0.01947 1.24835 D13 -2.94302 0.02380 0.00000 0.00440 0.00632 -2.93670 D14 0.00050 -0.01818 0.00000 -0.00431 -0.00431 -0.00381 D15 -3.14073 0.05036 0.00000 0.01195 0.01195 -3.12878 D16 -3.14116 -0.04414 0.00000 -0.01048 -0.01047 3.13155 D17 0.00080 0.02440 0.00000 0.00579 0.00579 0.00659 D18 -1.57894 -0.04997 0.00000 -0.01191 -0.01134 -1.59028 D19 3.14073 -0.20533 0.00000 -0.04810 -0.04846 3.09227 D20 -0.00080 0.08086 0.00000 0.01860 0.01838 0.01758 D21 1.56302 0.01857 0.00000 0.00436 0.00494 1.56796 D22 -0.00050 -0.13679 0.00000 -0.03183 -0.03219 -0.03268 D23 3.14116 0.14940 0.00000 0.03487 0.03466 -3.10737 Item Value Threshold Converged? Maximum Force 0.963205 0.000450 NO RMS Force 0.207862 0.000300 NO Maximum Displacement 1.303028 0.001800 NO RMS Displacement 0.399352 0.001200 NO Predicted change in Energy=-5.545113D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.386101 -0.519524 0.870116 2 6 0 0.125556 0.620041 0.121607 3 1 0 0.654056 -0.456628 1.907265 4 1 0 0.337931 -1.498242 0.431243 5 1 0 0.207465 1.571488 0.618095 6 6 0 -0.220605 0.626810 -1.231977 7 1 0 -0.364718 1.555364 -1.750330 8 1 0 -0.319882 -0.281114 -1.825218 9 6 0 -2.209302 -1.548484 0.336694 10 6 0 -2.102081 -0.451304 -0.509971 11 1 0 -2.631590 -1.457649 1.318613 12 1 0 -1.876607 -2.523025 0.029195 13 1 0 -2.459994 0.497733 -0.152493 14 6 0 -1.578507 -0.508696 -1.796565 15 1 0 -1.552288 0.350930 -2.438318 16 1 0 -1.237503 -1.441614 -2.208400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388077 0.000000 3 H 1.073049 2.151070 0.000000 4 H 1.073694 2.151302 1.833995 0.000000 5 H 2.113707 1.076318 2.444311 3.078178 0.000000 6 C 2.470015 1.397163 3.434198 2.755742 2.120950 7 H 3.425731 2.149267 4.296978 3.818048 2.436615 8 H 2.796440 2.191032 3.861450 2.646835 3.111271 9 C 2.842431 3.193795 3.443496 2.549483 3.956536 10 C 2.846110 2.551282 3.665972 2.817024 3.270814 11 H 3.191815 3.653966 3.484828 3.099537 4.210300 12 H 3.137039 3.727742 3.768475 2.473056 4.631975 13 H 3.190736 2.602913 3.853663 3.486122 2.976926 14 C 3.312249 2.803081 4.324975 3.100817 3.653416 15 H 3.932020 3.072588 4.940061 3.902147 3.732044 16 H 3.600500 3.396658 4.635396 3.074560 4.376733 6 7 8 9 10 6 C 0.000000 7 H 1.073159 0.000000 8 H 1.089090 1.838551 0.000000 9 C 3.338795 4.170376 3.138470 0.000000 10 C 2.285515 2.929785 2.221502 1.390015 0.000000 11 H 4.082074 4.861622 4.075770 1.072727 2.153329 12 H 3.775495 4.699551 3.299759 1.074696 2.152572 13 H 2.489339 2.839340 2.825719 2.118762 1.075436 14 C 1.857965 2.394947 1.279356 2.455576 1.390233 15 H 1.817897 1.826010 1.514660 3.426388 2.159717 16 H 2.503171 3.154911 1.528273 2.726411 2.147759 11 12 13 14 15 11 H 0.000000 12 H 1.835109 0.000000 13 H 2.452981 3.081936 0.000000 14 C 3.422547 2.734920 2.119644 0.000000 15 H 4.307015 3.801766 2.463834 1.073076 0.000000 16 H 3.792566 2.566074 3.079335 1.075281 1.834439 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.318448 -1.198908 -0.396556 2 6 0 1.466662 -0.001021 0.288904 3 1 0 1.843507 -2.084110 -0.092971 4 1 0 0.682051 -1.273529 -1.258095 5 1 0 2.132747 0.009890 1.134288 6 6 0 0.828063 1.196167 -0.044259 7 1 0 1.029428 2.091422 0.512194 8 1 0 0.143626 1.291122 -0.886071 9 6 0 -1.482418 -1.210457 0.087623 10 6 0 -1.075403 0.053495 0.498603 11 1 0 -1.531195 -2.032859 0.774660 12 1 0 -1.766118 -1.399457 -0.931575 13 1 0 -0.812098 0.186429 1.532799 14 6 0 -1.005871 1.160186 -0.339937 15 1 0 -0.729305 2.131510 0.022738 16 1 0 -1.289522 1.082808 -1.374240 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6267338 3.5510809 2.3232298 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 229.8033291338 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=19757648. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.417074258 A.U. after 16 cycles Convg = 0.7982D-08 -V/T = 2.0075 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 -0.005347911 0.032215891 -0.016843338 2 6 0.032842554 -0.039157064 0.031096314 3 1 0.001114579 0.000782358 0.008533184 4 1 0.003711691 -0.005759923 -0.001936493 5 1 -0.001477073 0.008964699 0.002196426 6 6 0.034559876 0.014344375 0.000949041 7 1 -0.004557855 0.004665756 -0.005652646 8 1 0.098351648 -0.001181756 -0.004491907 9 6 0.004115206 0.036232511 -0.027096330 10 6 -0.073278229 -0.058778458 0.036722267 11 1 -0.001892655 0.001824622 0.007511922 12 1 0.002462572 -0.007915169 -0.002430033 13 1 -0.002979955 0.005896078 0.000768196 14 6 -0.035307873 0.026960026 0.001478784 15 1 -0.050809283 -0.007086486 -0.025262193 16 1 -0.001507293 -0.012007461 -0.005543194 ------------------------------------------------------------------- Cartesian Forces: Max 0.098351648 RMS 0.026674761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.158953578 RMS 0.033354041 Search for a local minimum. Step number 2 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.63D-01 DEPred=-5.55D-01 R= 4.75D-01 Trust test= 4.75D-01 RLast= 3.51D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Linear search step of 0.446 exceeds DXMaxT= 0.300 but not scaled. Quartic linear search produced a step of 1.48741. Iteration 1 RMS(Cart)= 0.42947983 RMS(Int)= 0.02682500 Iteration 2 RMS(Cart)= 0.14596621 RMS(Int)= 0.00417835 Iteration 3 RMS(Cart)= 0.00978613 RMS(Int)= 0.00181362 Iteration 4 RMS(Cart)= 0.00001329 RMS(Int)= 0.00181361 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00181361 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62308 -0.02797 -0.00157 0.00000 -0.00157 2.62151 R2 2.02777 0.00857 0.00216 0.00000 0.00216 2.02993 R3 2.02899 0.00588 -0.00105 0.00000 -0.00105 2.02794 R4 2.03395 0.00882 0.00172 0.00000 0.00172 2.03567 R5 2.64026 0.02999 0.02397 0.00000 0.02397 2.66423 R6 2.02798 0.00738 0.00247 0.00000 0.00247 2.03045 R7 2.05808 0.02892 0.04223 0.00000 0.04223 2.10031 R8 2.41763 0.15895 0.16293 0.00000 0.16293 2.58056 R9 2.62675 -0.03757 0.00388 0.00000 0.00388 2.63063 R10 2.02716 0.00777 0.00125 0.00000 0.00125 2.02841 R11 2.03088 0.00863 0.00177 0.00000 0.00177 2.03265 R12 2.03228 0.00645 -0.00076 0.00000 -0.00076 2.03152 R13 2.62716 0.04033 0.00449 0.00000 0.00449 2.63165 R14 2.02782 0.00819 0.00223 0.00000 0.00223 2.03005 R15 2.03199 0.01206 0.00341 0.00000 0.00341 2.03540 A1 2.11759 -0.00151 -0.00238 0.00000 -0.00245 2.11514 A2 2.11707 0.00232 0.00383 0.00000 0.00376 2.12083 A3 2.04846 -0.00084 -0.00154 0.00000 -0.00161 2.04686 A4 2.05183 -0.00576 -0.00765 0.00000 -0.00774 2.04408 A5 2.18084 0.01683 0.01726 0.00000 0.01716 2.19801 A6 2.05044 -0.01108 -0.00971 0.00000 -0.00980 2.04065 A7 2.10066 -0.00413 -0.02757 0.00000 -0.02846 2.07220 A8 2.14870 0.01337 0.05087 0.00000 0.04998 2.19867 A9 2.03306 -0.00967 -0.02444 0.00000 -0.02535 2.00771 A10 1.79854 0.13153 0.29661 0.00000 0.29661 2.09514 A11 2.11890 -0.00130 -0.00044 0.00000 -0.00045 2.11845 A12 2.11485 0.00078 0.00053 0.00000 0.00051 2.11536 A13 2.04942 0.00053 -0.00011 0.00000 -0.00013 2.04928 A14 2.05830 -0.00012 0.00197 0.00000 0.00183 2.06013 A15 2.16538 0.00245 -0.00575 0.00000 -0.00588 2.15950 A16 2.05940 -0.00231 0.00361 0.00000 0.00347 2.06287 A17 1.96480 0.08251 0.24869 0.00000 0.24710 2.21190 A18 1.38988 0.01147 -0.08526 0.00000 -0.08604 1.30383 A19 1.40379 -0.03969 -0.08416 0.00000 -0.07953 1.32426 A20 2.12892 -0.00036 0.01447 0.00000 0.01320 2.14212 A21 2.10563 -0.00331 -0.01318 0.00000 -0.01163 2.09401 A22 2.04679 0.00003 -0.00402 0.00000 -0.01118 2.03561 D1 0.00593 0.00137 0.00808 0.00000 0.00809 0.01402 D2 3.13435 0.00045 -0.01206 0.00000 -0.01207 3.12229 D3 -3.12381 0.00367 0.02580 0.00000 0.02580 -3.09801 D4 0.00461 0.00275 0.00566 0.00000 0.00565 0.01026 D5 -3.09478 0.01103 0.07091 0.00000 0.07081 -3.02397 D6 0.00318 -0.00134 0.00592 0.00000 0.00601 0.00919 D7 0.03365 0.01015 0.05079 0.00000 0.05071 0.08436 D8 3.13161 -0.00222 -0.01420 0.00000 -0.01410 3.11751 D9 1.69100 0.03953 0.19023 0.00000 0.19034 1.88134 D10 -1.49265 0.02770 0.12757 0.00000 0.12746 -1.36519 D11 -0.85416 -0.00151 -0.02299 0.00000 -0.02280 -0.87696 D12 1.24835 0.00506 -0.02896 0.00000 -0.03621 1.21214 D13 -2.93670 0.01393 0.00940 0.00000 0.01647 -2.92023 D14 -0.00381 -0.00079 -0.00641 0.00000 -0.00640 -0.01022 D15 -3.12878 -0.00168 0.01778 0.00000 0.01777 -3.11101 D16 3.13155 0.00027 -0.01558 0.00000 -0.01557 3.11599 D17 0.00659 -0.00062 0.00861 0.00000 0.00860 0.01519 D18 -1.59028 0.02392 -0.01686 0.00000 -0.01496 -1.60523 D19 3.09227 -0.04289 -0.07208 0.00000 -0.07365 3.01862 D20 0.01758 0.02337 0.02734 0.00000 0.02699 0.04457 D21 1.56796 0.02301 0.00734 0.00000 0.00926 1.57722 D22 -0.03268 -0.04381 -0.04787 0.00000 -0.04943 -0.08211 D23 -3.10737 0.02245 0.05155 0.00000 0.05120 -3.05617 Item Value Threshold Converged? Maximum Force 0.158954 0.000450 NO RMS Force 0.033354 0.000300 NO Maximum Displacement 1.726568 0.001800 NO RMS Displacement 0.556081 0.001200 NO Predicted change in Energy=-4.294483D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.991951 -0.289195 0.922390 2 6 0 0.592804 0.789430 0.146696 3 1 0 1.513134 -0.144360 1.850441 4 1 0 0.817602 -1.300610 0.608905 5 1 0 0.840025 1.773202 0.509317 6 6 0 -0.074533 0.715132 -1.092986 7 1 0 -0.233070 1.620623 -1.649249 8 1 0 -0.379820 -0.217233 -1.615275 9 6 0 -2.827955 -1.789815 0.132070 10 6 0 -2.590633 -0.633962 -0.606531 11 1 0 -3.545250 -1.805480 0.930449 12 1 0 -2.308656 -2.706386 -0.085216 13 1 0 -3.155428 0.247271 -0.361314 14 6 0 -1.698346 -0.567767 -1.673679 15 1 0 -1.607405 0.298857 -2.301949 16 1 0 -1.176386 -1.453623 -1.994512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387246 0.000000 3 H 1.074192 2.149818 0.000000 4 H 1.073141 2.152310 1.833600 0.000000 5 H 2.108836 1.077228 2.434898 3.075507 0.000000 6 C 2.491546 1.409847 3.452995 2.784880 2.126806 7 H 3.429490 2.144380 4.290946 3.838851 2.415413 8 H 2.885598 2.250313 3.949654 2.748545 3.156540 9 C 4.179491 4.284193 4.950291 3.709014 5.127522 10 C 3.910418 3.567585 4.808048 3.679371 4.336931 11 H 4.783866 4.946849 5.403050 4.403721 5.675821 12 H 4.213322 4.548953 4.991675 3.497356 5.507664 13 H 4.374522 3.821159 5.180802 4.372897 4.364643 14 C 3.748983 3.225696 4.786680 3.475234 4.085209 15 H 4.183158 3.328279 5.213112 4.112423 4.008344 16 H 3.816528 3.570166 4.871483 3.282861 4.554939 6 7 8 9 10 6 C 0.000000 7 H 1.074465 0.000000 8 H 1.111436 1.844019 0.000000 9 C 3.918783 4.640863 3.394053 0.000000 10 C 2.896110 3.424692 2.465547 1.392067 0.000000 11 H 4.742747 5.418815 4.361558 1.073390 2.155471 12 H 4.208764 5.047500 3.501053 1.075633 2.155510 13 H 3.200962 3.476356 3.080939 2.121411 1.075033 14 C 2.149373 2.633758 1.365576 2.455636 1.392610 15 H 1.996139 2.015410 1.498277 3.431725 2.170559 16 H 2.594287 3.234198 1.518880 2.713495 2.144395 11 12 13 14 15 11 H 0.000000 12 H 1.836402 0.000000 13 H 2.456501 3.085018 0.000000 14 C 3.424101 2.733018 2.123600 0.000000 15 H 4.316465 3.799624 2.482962 1.074257 0.000000 16 H 3.780306 2.548894 3.078471 1.077087 1.830704 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.952181 -1.225388 -0.258585 2 6 0 1.921025 0.024837 0.341761 3 1 0 2.653654 -1.975898 0.055354 4 1 0 1.297042 -1.473829 -1.071421 5 1 0 2.637692 0.211932 1.123940 6 6 0 1.061322 1.087458 -0.003807 7 1 0 1.208740 2.043812 0.463237 8 1 0 0.285018 1.067049 -0.798934 9 6 0 -2.212265 -1.065841 0.057779 10 6 0 -1.643276 0.148141 0.432412 11 1 0 -2.694218 -1.702263 0.775312 12 1 0 -2.197848 -1.395643 -0.965944 13 1 0 -1.707650 0.438981 1.465352 14 6 0 -1.037759 1.027105 -0.462090 15 1 0 -0.702067 2.006802 -0.176550 16 1 0 -1.027734 0.801183 -1.515169 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2390533 1.9587047 1.5707992 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 210.6047309006 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=19758712. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.444191095 A.U. after 17 cycles Convg = 0.4624D-08 -V/T = 2.0090 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 -0.008588570 0.027449159 -0.017478854 2 6 0.002805129 -0.039540364 0.019481906 3 1 0.003141711 0.001317218 0.006873514 4 1 -0.003406172 -0.008579950 -0.001868768 5 1 -0.000759096 0.009370460 0.002726972 6 6 0.019343410 -0.008814820 -0.005602527 7 1 -0.012221292 0.004870852 -0.004246301 8 1 0.079919981 0.015537308 0.013586670 9 6 0.008996433 0.034317732 -0.019888306 10 6 -0.026722757 -0.042721587 0.028940640 11 1 -0.004509684 0.000567035 0.006430520 12 1 0.003767072 -0.006705625 -0.001770309 13 1 -0.002830115 0.008557602 0.002183373 14 6 -0.019202737 0.021439284 -0.001485684 15 1 -0.036573402 -0.006072531 -0.022163221 16 1 -0.003159911 -0.010991773 -0.005719626 ------------------------------------------------------------------- Cartesian Forces: Max 0.079919981 RMS 0.019851350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.078454254 RMS 0.015098070 Search for a local minimum. Step number 3 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00522 0.01732 0.02236 0.02239 Eigenvalues --- 0.02239 0.02240 0.02240 0.02241 0.02242 Eigenvalues --- 0.02276 0.04244 0.06012 0.12691 0.14103 Eigenvalues --- 0.15962 0.15992 0.15995 0.15996 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.18237 0.21949 Eigenvalues --- 0.22009 0.23602 0.34986 0.36516 0.36519 Eigenvalues --- 0.36718 0.36721 0.36721 0.36935 0.36942 Eigenvalues --- 0.36943 0.36943 0.43594 0.47480 0.47557 Eigenvalues --- 0.47557 0.50961 RFO step: Lambda=-6.55049607D-02 EMin= 2.30188536D-03 Quartic linear search produced a step of -0.25157. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.747 Iteration 1 RMS(Cart)= 0.28104578 RMS(Int)= 0.01425308 Iteration 2 RMS(Cart)= 0.04172734 RMS(Int)= 0.00158526 Iteration 3 RMS(Cart)= 0.00052278 RMS(Int)= 0.00157185 Iteration 4 RMS(Cart)= 0.00000163 RMS(Int)= 0.00157185 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00157185 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62151 -0.02521 0.00040 -0.03557 -0.03518 2.58634 R2 2.02993 0.00764 -0.00054 0.01330 0.01276 2.04269 R3 2.02794 0.00919 0.00026 0.01465 0.01492 2.04286 R4 2.03567 0.00930 -0.00043 0.01580 0.01537 2.05103 R5 2.66423 0.00482 -0.00603 0.01337 0.00734 2.67157 R6 2.03045 0.00811 -0.00062 0.01344 0.01281 2.04326 R7 2.10031 -0.01164 -0.01062 -0.00778 -0.01841 2.08190 R8 2.58056 0.07845 -0.04099 0.21612 0.17513 2.75570 R9 2.63063 -0.03289 -0.00098 -0.04701 -0.04799 2.58264 R10 2.02841 0.00778 -0.00032 0.01326 0.01294 2.04136 R11 2.03265 0.00789 -0.00045 0.01376 0.01332 2.04597 R12 2.03152 0.00900 0.00019 0.01467 0.01486 2.04638 R13 2.63165 0.02609 -0.00113 0.04022 0.03909 2.67074 R14 2.03005 0.00497 -0.00056 0.00960 0.00903 2.03909 R15 2.03540 0.00921 -0.00086 0.01672 0.01586 2.05126 A1 2.11514 -0.00022 0.00062 -0.00096 -0.00045 2.11468 A2 2.12083 -0.00004 -0.00095 0.00083 -0.00022 2.12061 A3 2.04686 0.00032 0.00040 0.00074 0.00103 2.04789 A4 2.04408 0.00055 0.00195 0.00071 0.00249 2.04658 A5 2.19801 0.00293 -0.00432 0.01302 0.00854 2.20655 A6 2.04065 -0.00341 0.00247 -0.01289 -0.01059 2.03006 A7 2.07220 0.01202 0.00716 0.03728 0.04200 2.11420 A8 2.19867 -0.01065 -0.01257 -0.02729 -0.04229 2.15638 A9 2.00771 -0.00024 0.00638 0.00052 0.00448 2.01219 A10 2.09514 -0.01294 -0.07462 0.00254 -0.07208 2.02306 A11 2.11845 -0.00046 0.00011 -0.00199 -0.00191 2.11654 A12 2.11536 0.00011 -0.00013 0.00078 0.00062 2.11597 A13 2.04928 0.00036 0.00003 0.00139 0.00139 2.05067 A14 2.06013 0.00081 -0.00046 0.00261 0.00191 2.06203 A15 2.15950 0.00123 0.00148 0.00518 0.00642 2.16592 A16 2.06287 -0.00195 -0.00087 -0.00653 -0.00764 2.05523 A17 2.21190 -0.02180 -0.06216 -0.03785 -0.09918 2.11272 A18 1.30383 0.03872 0.02165 0.17452 0.19980 1.50363 A19 1.32426 0.00386 0.02001 -0.00238 0.01716 1.34142 A20 2.14212 -0.01021 -0.00332 -0.01482 -0.01719 2.12493 A21 2.09401 0.00181 0.00293 -0.00635 -0.00675 2.08726 A22 2.03561 0.00491 0.00281 -0.00347 -0.00716 2.02845 D1 0.01402 -0.00072 -0.00203 -0.00845 -0.01055 0.00347 D2 3.12229 0.00182 0.00304 0.02227 0.02536 -3.13553 D3 -3.09801 -0.00306 -0.00649 -0.03326 -0.03981 -3.13782 D4 0.01026 -0.00052 -0.00142 -0.00254 -0.00390 0.00636 D5 -3.02397 -0.00897 -0.01781 -0.09767 -0.11586 -3.13983 D6 0.00919 0.00434 -0.00151 0.02605 0.02503 0.03422 D7 0.08436 -0.00637 -0.01276 -0.06677 -0.08002 0.00434 D8 3.11751 0.00694 0.00355 0.05695 0.06087 -3.10480 D9 1.88134 -0.01215 -0.04788 -0.18395 -0.23084 1.65050 D10 -1.36519 0.00144 -0.03207 -0.06213 -0.09518 -1.46037 D11 -0.87696 0.00434 0.00573 0.05454 0.06300 -0.81396 D12 1.21214 0.01637 0.00911 0.15449 0.15743 1.36957 D13 -2.92023 0.00149 -0.00414 0.06793 0.06723 -2.85300 D14 -0.01022 0.00031 0.00161 0.00560 0.00727 -0.00294 D15 -3.11101 -0.00219 -0.00447 -0.03150 -0.03604 3.13614 D16 3.11599 0.00112 0.00392 0.02010 0.02408 3.14007 D17 0.01519 -0.00138 -0.00216 -0.01700 -0.01923 -0.00404 D18 -1.60523 0.01495 0.00376 0.11319 0.11621 -1.48902 D19 3.01862 -0.01693 0.01853 -0.09861 -0.07949 2.93913 D20 0.04457 0.00791 -0.00679 0.08067 0.07390 0.11846 D21 1.57722 0.01239 -0.00233 0.07583 0.07285 1.65007 D22 -0.08211 -0.01949 0.01243 -0.13596 -0.12285 -0.20496 D23 -3.05617 0.00534 -0.01288 0.04331 0.03054 -3.02563 Item Value Threshold Converged? Maximum Force 0.078454 0.000450 NO RMS Force 0.015098 0.000300 NO Maximum Displacement 0.981288 0.001800 NO RMS Displacement 0.311869 0.001200 NO Predicted change in Energy=-3.201576D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.651338 -0.430223 0.903463 2 6 0 0.434362 0.693074 0.152283 3 1 0 0.993859 -0.361514 1.926399 4 1 0 0.488203 -1.419786 0.499995 5 1 0 0.623501 1.651528 0.625146 6 6 0 -0.017426 0.733176 -1.186715 7 1 0 -0.158625 1.673652 -1.701168 8 1 0 -0.277359 -0.165351 -1.768796 9 6 0 -2.472123 -1.650721 0.276093 10 6 0 -2.430775 -0.575953 -0.567091 11 1 0 -3.053135 -1.627137 1.186469 12 1 0 -1.922557 -2.557510 0.057218 13 1 0 -3.000841 0.305134 -0.299930 14 6 0 -1.686831 -0.539362 -1.768178 15 1 0 -1.820769 0.246548 -2.495315 16 1 0 -1.192788 -1.439469 -2.120315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368630 0.000000 3 H 1.080944 2.138383 0.000000 4 H 1.081034 2.141957 1.846688 0.000000 5 H 2.100458 1.085359 2.425441 3.076839 0.000000 6 C 2.483865 1.413731 3.451452 2.781347 2.130023 7 H 3.444769 2.179093 4.316174 3.851345 2.454373 8 H 2.841409 2.221258 3.912665 2.703166 3.137444 9 C 3.411630 3.735822 4.049518 2.977750 4.539777 10 C 3.418067 3.215111 4.241649 3.220428 3.963798 11 H 3.903309 4.314576 4.304354 3.613215 4.958062 12 H 3.444766 4.016268 4.101429 2.702264 4.951863 13 H 3.915012 3.486491 4.621536 3.973495 3.975475 14 C 3.551987 3.115531 4.568110 3.263514 3.983168 15 H 4.256880 3.506391 5.276687 4.132784 4.205437 16 H 3.682745 3.515689 4.724332 3.113221 4.515609 6 7 8 9 10 6 C 0.000000 7 H 1.081247 0.000000 8 H 1.101695 1.844072 0.000000 9 C 3.721331 4.507026 3.347370 0.000000 10 C 2.814605 3.392568 2.499978 1.366673 0.000000 11 H 4.518696 5.254697 4.309913 1.080239 2.137123 12 H 4.000688 4.909797 3.429786 1.082680 2.138835 13 H 3.141715 3.451739 3.129901 2.106351 1.082897 14 C 2.178156 2.690229 1.458251 2.455778 1.413294 15 H 2.280633 2.330240 1.754880 3.421198 2.183269 16 H 2.640733 3.307068 1.607780 2.724720 2.165820 11 12 13 14 15 11 H 0.000000 12 H 1.849056 0.000000 13 H 2.438399 3.079770 0.000000 14 C 3.432198 2.731402 2.143723 0.000000 15 H 4.311028 3.793221 2.493135 1.079038 0.000000 16 H 3.798807 2.554257 3.102660 1.085482 1.837835 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.569616 -1.250008 -0.315150 2 6 0 1.740126 -0.045974 0.312845 3 1 0 2.104352 -2.131268 0.010239 4 1 0 0.897155 -1.359076 -1.154515 5 1 0 2.435015 -0.013833 1.145972 6 6 0 1.096261 1.169598 -0.013437 7 1 0 1.297217 2.075300 0.541914 8 1 0 0.345138 1.265087 -0.813704 9 6 0 -1.821682 -1.139313 0.039901 10 6 0 -1.467617 0.110847 0.463613 11 1 0 -2.131527 -1.901689 0.739682 12 1 0 -1.800879 -1.403159 -1.009932 13 1 0 -1.508146 0.320971 1.525155 14 6 0 -1.047686 1.149902 -0.397447 15 1 0 -0.953539 2.168566 -0.054252 16 1 0 -1.098904 1.008788 -1.472499 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7119855 2.5130941 1.8364310 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 215.7688018868 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=19758239. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.479619573 A.U. after 16 cycles Convg = 0.4981D-08 -V/T = 2.0096 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 -0.004780491 0.008366801 -0.006155177 2 6 -0.001268497 -0.014123713 0.005637086 3 1 0.000708475 -0.000137271 0.002773254 4 1 0.000243388 -0.002839339 -0.000431542 5 1 -0.000556053 0.003981096 0.000965563 6 6 0.004496014 -0.009716732 -0.007593182 7 1 -0.008058144 0.001642741 -0.000203079 8 1 0.059340505 0.010634207 0.002626424 9 6 0.005840863 0.013524877 -0.006287361 10 6 -0.015216657 -0.020796842 0.007199201 11 1 -0.000914994 -0.000256541 0.003028454 12 1 0.000160457 -0.003215516 -0.000624340 13 1 -0.000359576 0.004326743 -0.000175486 14 6 -0.018690827 0.018626573 0.009043700 15 1 -0.016645856 -0.004909542 -0.007963818 16 1 -0.004298606 -0.005107542 -0.001839697 ------------------------------------------------------------------- Cartesian Forces: Max 0.059340505 RMS 0.011620083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.047888136 RMS 0.008777531 Search for a local minimum. Step number 4 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 DE= -3.54D-02 DEPred=-3.20D-02 R= 1.11D+00 SS= 1.41D+00 RLast= 5.18D-01 DXNew= 5.0454D-01 1.5542D+00 Trust test= 1.11D+00 RLast= 5.18D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00247 0.00566 0.01802 0.02147 0.02239 Eigenvalues --- 0.02239 0.02239 0.02239 0.02239 0.02242 Eigenvalues --- 0.02318 0.05052 0.06480 0.11745 0.12756 Eigenvalues --- 0.14864 0.15990 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16040 0.16155 0.21117 Eigenvalues --- 0.21983 0.22016 0.34743 0.36340 0.36519 Eigenvalues --- 0.36609 0.36721 0.36737 0.36865 0.36943 Eigenvalues --- 0.36943 0.37000 0.40872 0.47486 0.47557 Eigenvalues --- 0.47663 0.65685 RFO step: Lambda=-1.70572312D-02 EMin= 2.47392926D-03 Quartic linear search produced a step of 1.17369. Iteration 1 RMS(Cart)= 0.34404378 RMS(Int)= 0.03512671 Iteration 2 RMS(Cart)= 0.11472418 RMS(Int)= 0.00687295 Iteration 3 RMS(Cart)= 0.00560548 RMS(Int)= 0.00584773 Iteration 4 RMS(Cart)= 0.00004138 RMS(Int)= 0.00584770 Iteration 5 RMS(Cart)= 0.00000042 RMS(Int)= 0.00584770 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58634 -0.00712 -0.04129 0.01153 -0.02976 2.55658 R2 2.04269 0.00284 0.01498 -0.00146 0.01352 2.05621 R3 2.04286 0.00272 0.01751 -0.00586 0.01164 2.05450 R4 2.05103 0.00384 0.01804 -0.00001 0.01803 2.06906 R5 2.67157 0.00097 0.00861 -0.00432 0.00429 2.67586 R6 2.04326 0.00258 0.01504 -0.00452 0.01052 2.05378 R7 2.08190 -0.01528 -0.02160 -0.05656 -0.07817 2.00374 R8 2.75570 0.04789 0.20555 0.11766 0.32321 3.07891 R9 2.58264 -0.01046 -0.05632 0.00809 -0.04824 2.53440 R10 2.04136 0.00304 0.01519 -0.00073 0.01446 2.05581 R11 2.04597 0.00290 0.01563 -0.00164 0.01399 2.05996 R12 2.04638 0.00367 0.01744 -0.00022 0.01722 2.06360 R13 2.67074 0.00836 0.04588 -0.00560 0.04028 2.71102 R14 2.03909 0.00386 0.01060 0.01042 0.02102 2.06011 R15 2.05126 0.00288 0.01862 -0.00439 0.01423 2.06550 A1 2.11468 -0.00013 -0.00053 -0.00035 -0.00126 2.11342 A2 2.12061 0.00091 -0.00026 0.01127 0.01063 2.13124 A3 2.04789 -0.00079 0.00121 -0.01094 -0.01011 2.03778 A4 2.04658 0.00128 0.00292 0.00963 0.01168 2.05826 A5 2.20655 -0.00010 0.01003 -0.00974 -0.00056 2.20599 A6 2.03006 -0.00118 -0.01243 0.00005 -0.01321 2.01684 A7 2.11420 0.00531 0.04929 0.00335 0.03549 2.14968 A8 2.15638 -0.00727 -0.04964 -0.03198 -0.09787 2.05851 A9 2.01219 0.00170 0.00526 0.02485 0.01376 2.02595 A10 2.02306 -0.02829 -0.08460 -0.20647 -0.29107 1.73199 A11 2.11654 0.00032 -0.00224 0.00555 0.00316 2.11969 A12 2.11597 0.00060 0.00072 0.00681 0.00738 2.12335 A13 2.05067 -0.00092 0.00163 -0.01231 -0.01083 2.03984 A14 2.06203 0.00166 0.00224 0.01465 0.01335 2.07539 A15 2.16592 0.00079 0.00754 0.00513 0.00935 2.17527 A16 2.05523 -0.00246 -0.00897 -0.01998 -0.03211 2.02311 A17 2.11272 -0.00560 -0.11641 0.04233 -0.07229 2.04042 A18 1.50363 0.01658 0.23450 0.02378 0.26268 1.76631 A19 1.34142 0.00159 0.02014 0.01131 0.02935 1.37077 A20 2.12493 -0.00425 -0.02017 -0.00138 -0.02923 2.09571 A21 2.08726 -0.00103 -0.00792 -0.02593 -0.04454 2.04272 A22 2.02845 0.00145 -0.00841 0.00235 -0.03041 1.99804 D1 0.00347 -0.00075 -0.01238 -0.01754 -0.03019 -0.02672 D2 -3.13553 0.00110 0.02977 0.01014 0.04019 -3.09534 D3 -3.13782 -0.00054 -0.04673 0.05944 0.01244 -3.12539 D4 0.00636 0.00131 -0.00458 0.08712 0.08281 0.08917 D5 -3.13983 -0.00664 -0.13598 -0.09273 -0.22819 2.91517 D6 0.03422 0.00344 0.02938 0.05459 0.08405 0.11828 D7 0.00434 -0.00481 -0.09392 -0.06530 -0.15930 -0.15497 D8 -3.10480 0.00527 0.07144 0.08203 0.15294 -2.95186 D9 1.65050 -0.00745 -0.27094 0.07422 -0.19205 1.45845 D10 -1.46037 0.00202 -0.11171 0.21398 0.09760 -1.36277 D11 -0.81396 0.00180 0.07394 -0.07459 0.00043 -0.81352 D12 1.36957 0.00615 0.18478 -0.04546 0.12649 1.49606 D13 -2.85300 0.00237 0.07891 -0.05242 0.03823 -2.81477 D14 -0.00294 0.00094 0.00854 0.03968 0.04926 0.04631 D15 3.13614 -0.00213 -0.04230 -0.05820 -0.10153 3.03460 D16 3.14007 0.00036 0.02826 -0.00834 0.02097 -3.12215 D17 -0.00404 -0.00271 -0.02257 -0.10622 -0.12982 -0.13386 D18 -1.48902 0.00861 0.13640 0.11377 0.24847 -1.24055 D19 2.93913 -0.00702 -0.09330 0.04623 -0.04444 2.89469 D20 0.11846 0.00673 0.08673 0.13740 0.22064 0.33911 D21 1.65007 0.00556 0.08551 0.01629 0.10180 1.75187 D22 -0.20496 -0.01007 -0.14419 -0.05126 -0.19111 -0.39607 D23 -3.02563 0.00368 0.03584 0.03992 0.07397 -2.95166 Item Value Threshold Converged? Maximum Force 0.047888 0.000450 NO RMS Force 0.008778 0.000300 NO Maximum Displacement 1.381474 0.001800 NO RMS Displacement 0.443497 0.001200 NO Predicted change in Energy=-2.573522D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.262033 -0.675374 0.777690 2 6 0 0.109549 0.506023 0.136333 3 1 0 0.262814 -0.728714 1.864480 4 1 0 0.428101 -1.606645 0.241829 5 1 0 -0.038785 1.404315 0.744505 6 6 0 0.039043 0.698404 -1.264767 7 1 0 -0.285040 1.629828 -1.721481 8 1 0 0.000604 -0.162078 -1.883149 9 6 0 -2.010038 -1.353953 0.448133 10 6 0 -2.204628 -0.433675 -0.507848 11 1 0 -2.417463 -1.227680 1.448913 12 1 0 -1.458400 -2.273703 0.253111 13 1 0 -2.748119 0.480014 -0.258291 14 6 0 -1.598057 -0.467264 -1.807480 15 1 0 -1.974410 0.176350 -2.602825 16 1 0 -1.209172 -1.429765 -2.149595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352882 0.000000 3 H 1.088098 2.129451 0.000000 4 H 1.087194 2.139152 1.852317 0.000000 5 H 2.101595 1.094900 2.427986 3.088130 0.000000 6 C 2.471563 1.416002 3.446582 2.781088 2.131089 7 H 3.443705 2.206832 4.326891 3.852001 2.488491 8 H 2.722478 2.129914 3.799284 2.604815 3.059364 9 C 2.394031 2.837143 2.750059 2.459865 3.403192 10 C 2.792032 2.579421 3.435587 2.978109 3.104427 11 H 2.816963 3.333824 2.757817 3.114146 3.616863 12 H 2.406185 3.193583 2.818879 2.000994 3.972982 13 H 3.386620 2.884904 3.877229 3.833098 3.033220 14 C 3.191606 2.764347 4.124862 3.098899 3.527997 15 H 4.141859 3.457536 5.077512 4.128340 4.056989 16 H 3.361926 3.272883 4.332553 2.903594 4.216353 6 7 8 9 10 6 C 0.000000 7 H 1.086815 0.000000 8 H 1.060332 1.821718 0.000000 9 C 3.368223 4.072565 3.301230 0.000000 10 C 2.624612 3.068512 2.613095 1.341147 0.000000 11 H 4.136216 4.771161 4.252669 1.087889 2.122417 12 H 3.657829 4.529165 3.339350 1.090082 2.126409 13 H 2.971356 3.087030 3.256980 2.099341 1.092011 14 C 2.081686 2.475723 1.629288 2.458400 1.434608 15 H 2.473244 2.396526 2.129119 3.413421 2.194097 16 H 2.621081 3.224657 1.772451 2.719434 2.162975 11 12 13 14 15 11 H 0.000000 12 H 1.855777 0.000000 13 H 2.437231 3.083482 0.000000 14 C 3.442928 2.743858 2.149410 0.000000 15 H 4.310937 3.798078 2.487504 1.090163 0.000000 16 H 3.801324 2.558777 3.097199 1.093015 1.835923 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.220079 -1.096419 -0.391709 2 6 0 1.356397 0.026542 0.350361 3 1 0 1.518769 -2.067316 -0.001710 4 1 0 0.847344 -1.072695 -1.412737 5 1 0 1.753060 -0.074820 1.365837 6 6 0 0.958466 1.333354 -0.022403 7 1 0 0.902103 2.160808 0.679958 8 1 0 0.410208 1.447991 -0.922722 9 6 0 -1.125317 -1.312252 0.037144 10 6 0 -1.219209 -0.046401 0.470137 11 1 0 -1.139060 -2.151406 0.729338 12 1 0 -1.056642 -1.550220 -1.024427 13 1 0 -1.267121 0.141805 1.544740 14 6 0 -1.083131 1.112836 -0.363980 15 1 0 -1.395965 2.090258 0.003765 16 1 0 -1.216401 0.969633 -1.439347 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4050200 3.8348666 2.4203340 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 229.1767863249 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=19757926. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.489269882 A.U. after 16 cycles Convg = 0.4281D-08 -V/T = 2.0089 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 0.002106651 -0.003276773 0.007367799 2 6 0.032594104 0.029993969 -0.003841318 3 1 0.003210290 -0.000508074 -0.002276287 4 1 0.007305782 0.003945489 0.001807100 5 1 0.000608722 -0.003006361 0.000284391 6 6 -0.022334164 -0.004224149 0.015083014 7 1 0.006754599 0.001198829 0.003402777 8 1 0.046979378 -0.006438343 -0.019235210 9 6 0.003384994 -0.014637832 0.013868539 10 6 -0.032453777 -0.003559435 -0.041114780 11 1 -0.000425741 -0.001712940 -0.001937950 12 1 -0.011345737 -0.000745992 -0.000299030 13 1 0.001541189 -0.000962692 -0.000151373 14 6 -0.037097436 0.005090534 0.024490243 15 1 -0.000605648 -0.002812292 0.002400429 16 1 -0.000223206 0.001656064 0.000151657 ------------------------------------------------------------------- Cartesian Forces: Max 0.046979378 RMS 0.015067698 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.109085547 RMS 0.029755571 Search for a local minimum. Step number 5 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -9.65D-03 DEPred=-2.57D-02 R= 3.75D-01 Trust test= 3.75D-01 RLast= 8.19D-01 DXMaxT set to 5.05D-01 ITU= 0 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00250 0.00520 0.02071 0.02132 0.02239 Eigenvalues --- 0.02241 0.02243 0.02246 0.02256 0.02288 Eigenvalues --- 0.02754 0.05431 0.07417 0.10492 0.12911 Eigenvalues --- 0.14992 0.15768 0.15943 0.15992 0.15998 Eigenvalues --- 0.16000 0.16001 0.16068 0.16304 0.21958 Eigenvalues --- 0.22024 0.25271 0.35520 0.36519 0.36555 Eigenvalues --- 0.36719 0.36729 0.36846 0.36942 0.36943 Eigenvalues --- 0.36955 0.37535 0.47447 0.47545 0.47643 Eigenvalues --- 0.52875 0.96385 RFO step: Lambda=-5.32549458D-02 EMin= 2.49933689D-03 Quartic linear search produced a step of -0.34124. Iteration 1 RMS(Cart)= 0.29773438 RMS(Int)= 0.01822829 Iteration 2 RMS(Cart)= 0.08192258 RMS(Int)= 0.00167192 Iteration 3 RMS(Cart)= 0.00222610 RMS(Int)= 0.00138668 Iteration 4 RMS(Cart)= 0.00000223 RMS(Int)= 0.00138668 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00138668 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55658 0.00458 0.01015 -0.01062 -0.00046 2.55611 R2 2.05621 -0.00224 -0.00461 0.00585 0.00124 2.05745 R3 2.05450 -0.00315 -0.00397 0.00577 0.00179 2.05629 R4 2.06906 -0.00240 -0.00615 0.01037 0.00422 2.07328 R5 2.67586 0.00191 -0.00146 -0.00962 -0.01109 2.66477 R6 2.05378 -0.00243 -0.00359 0.00466 0.00107 2.05485 R7 2.00374 0.03335 0.02667 -0.05713 -0.03046 1.97328 R8 3.07891 0.07899 -0.11029 0.31381 0.20352 3.28243 R9 2.53440 0.01877 0.01646 -0.00741 0.00905 2.54345 R10 2.05581 -0.00181 -0.00493 0.00784 0.00291 2.05872 R11 2.05996 -0.00508 -0.00477 0.00290 -0.00187 2.05809 R12 2.06360 -0.00160 -0.00588 0.01207 0.00619 2.06979 R13 2.71102 -0.01072 -0.01374 0.00500 -0.00875 2.70227 R14 2.06011 -0.00320 -0.00717 0.01051 0.00333 2.06344 R15 2.06550 -0.00159 -0.00486 0.00472 -0.00014 2.06536 A1 2.11342 0.00138 0.00043 0.00352 0.00353 2.11695 A2 2.13124 -0.00095 -0.00363 0.00356 -0.00049 2.13074 A3 2.03778 -0.00076 0.00345 -0.00973 -0.00671 2.03107 A4 2.05826 -0.00527 -0.00399 0.00729 0.00353 2.06178 A5 2.20599 0.00789 0.00019 -0.00549 -0.00508 2.20091 A6 2.01684 -0.00214 0.00451 -0.00300 0.00172 2.01857 A7 2.14968 -0.01582 -0.01211 0.00408 -0.00303 2.14666 A8 2.05851 0.05845 0.03340 0.01468 0.05283 2.11134 A9 2.02595 -0.02923 -0.00470 -0.05065 -0.05051 1.97544 A10 1.73199 0.10332 0.09933 -0.19463 -0.09530 1.63668 A11 2.11969 -0.00007 -0.00108 0.00435 0.00236 2.12205 A12 2.12335 0.00151 -0.00252 0.00839 0.00495 2.12830 A13 2.03984 -0.00167 0.00370 -0.01480 -0.01203 2.02782 A14 2.07539 -0.00286 -0.00456 0.00799 0.00429 2.07967 A15 2.17527 0.00870 -0.00319 0.01754 0.01515 2.19043 A16 2.02311 -0.00513 0.01096 -0.03696 -0.02522 1.99789 A17 2.04042 0.10909 0.02467 0.08077 0.10646 2.14688 A18 1.76631 -0.05137 -0.08964 0.10590 0.01672 1.78303 A19 1.37077 -0.02578 -0.01002 0.03392 0.02544 1.39621 A20 2.09571 -0.01996 0.00997 -0.06892 -0.06009 2.03561 A21 2.04272 -0.00677 0.01520 -0.04520 -0.03155 2.01117 A22 1.99804 0.00625 0.01038 -0.01400 -0.00267 1.99537 D1 -0.02672 0.00134 0.01030 -0.02645 -0.01606 -0.04277 D2 -3.09534 -0.00676 -0.01371 -0.00538 -0.01914 -3.11449 D3 -3.12539 0.01089 -0.00424 0.04982 0.04563 -3.07976 D4 0.08917 0.00278 -0.02826 0.07089 0.04254 0.13171 D5 2.91517 0.03419 0.07787 -0.05895 0.01872 2.93389 D6 0.11828 -0.00654 -0.02868 0.05919 0.03055 0.14883 D7 -0.15497 0.02638 0.05436 -0.03869 0.01562 -0.13934 D8 -2.95186 -0.01435 -0.05219 0.07945 0.02746 -2.92440 D9 1.45845 0.08534 0.06553 0.20572 0.27001 1.72846 D10 -1.36277 0.04638 -0.03330 0.30580 0.27374 -1.08903 D11 -0.81352 -0.02110 -0.00015 -0.07255 -0.07227 -0.88579 D12 1.49606 -0.01269 -0.04316 -0.01401 -0.05402 1.44204 D13 -2.81477 -0.00260 -0.01305 -0.03845 -0.05507 -2.86984 D14 0.04631 -0.00116 -0.01681 0.03901 0.02201 0.06832 D15 3.03460 0.00412 0.03465 -0.05665 -0.02188 3.01272 D16 -3.12215 -0.01146 -0.00715 -0.05546 -0.06273 3.09830 D17 -0.13386 -0.00618 0.04430 -0.15112 -0.10662 -0.24049 D18 -1.24055 -0.01231 -0.08479 0.08889 0.00452 -1.23603 D19 2.89469 -0.02620 0.01516 -0.08651 -0.07028 2.82441 D20 0.33911 0.00859 -0.07529 0.14919 0.07287 0.41198 D21 1.75187 -0.00703 -0.03474 -0.00079 -0.03541 1.71646 D22 -0.39607 -0.02092 0.06521 -0.17619 -0.11022 -0.50629 D23 -2.95166 0.01386 -0.02524 0.05951 0.03294 -2.91872 Item Value Threshold Converged? Maximum Force 0.109086 0.000450 NO RMS Force 0.029756 0.000300 NO Maximum Displacement 1.255279 0.001800 NO RMS Displacement 0.370745 0.001200 NO Predicted change in Energy=-4.031472D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.760382 -0.545245 0.858787 2 6 0 0.304446 0.540396 0.193107 3 1 0 0.903645 -0.527960 1.937936 4 1 0 1.092366 -1.443134 0.341450 5 1 0 0.041987 1.432076 0.775965 6 6 0 0.053313 0.620774 -1.192155 7 1 0 -0.485538 1.447253 -1.649285 8 1 0 0.087063 -0.231376 -1.794722 9 6 0 -2.421604 -1.436978 0.326266 10 6 0 -2.418252 -0.454894 -0.594086 11 1 0 -2.950321 -1.330145 1.272784 12 1 0 -1.985915 -2.415007 0.126877 13 1 0 -2.905385 0.497703 -0.359746 14 6 0 -1.637119 -0.441874 -1.791794 15 1 0 -1.954497 0.248867 -2.575664 16 1 0 -1.326539 -1.424371 -2.156163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352637 0.000000 3 H 1.088753 2.131866 0.000000 4 H 1.088143 2.139443 1.849844 0.000000 5 H 2.105410 1.097133 2.436056 3.091752 0.000000 6 C 2.462908 1.410135 3.440948 2.773318 2.128811 7 H 3.436975 2.200199 4.324286 3.848006 2.482006 8 H 2.755537 2.143443 3.832427 2.653718 3.062276 9 C 3.347208 3.370325 3.805400 3.514008 3.808278 10 C 3.496101 3.003891 4.177496 3.765141 3.389760 11 H 3.815335 3.906166 3.992365 4.150117 4.102512 12 H 3.402036 3.739593 3.897491 3.235181 4.397017 13 H 4.001302 3.257374 4.565089 4.498949 3.293918 14 C 3.575511 2.945227 4.513731 3.606015 3.595063 15 H 4.449342 3.585235 5.398613 4.544865 4.076684 16 H 3.770680 3.469797 4.747516 3.476999 4.316194 6 7 8 9 10 6 C 0.000000 7 H 1.087381 0.000000 8 H 1.044215 1.779556 0.000000 9 C 3.558814 3.996241 3.499354 0.000000 10 C 2.761047 2.909809 2.787130 1.345938 0.000000 11 H 4.347853 4.725207 4.454502 1.089427 2.129405 12 H 3.887706 4.508097 3.571838 1.089093 2.132780 13 H 3.076027 2.901761 3.397861 2.108945 1.095287 14 C 2.084789 2.217036 1.736987 2.468162 1.429979 15 H 2.466518 2.110011 2.237962 3.388431 2.153369 16 H 2.648758 3.034869 1.884715 2.713260 2.138178 11 12 13 14 15 11 H 0.000000 12 H 1.849354 0.000000 13 H 2.451163 3.092913 0.000000 14 C 3.450385 2.774204 2.131212 0.000000 15 H 4.277324 3.794858 2.424129 1.091928 0.000000 16 H 3.795158 2.574569 3.068263 1.092943 1.835767 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.807177 -0.985818 -0.342824 2 6 0 1.517627 0.079425 0.438870 3 1 0 2.262702 -1.883866 0.071169 4 1 0 1.688694 -0.958414 -1.424149 5 1 0 1.716828 0.000818 1.514900 6 6 0 0.902271 1.276276 0.017723 7 1 0 0.522520 2.022732 0.711256 8 1 0 0.501340 1.365431 -0.942324 9 6 0 -1.503664 -1.345937 -0.007487 10 6 0 -1.482623 -0.062347 0.396868 11 1 0 -1.670922 -2.162492 0.694022 12 1 0 -1.457390 -1.619092 -1.060752 13 1 0 -1.572759 0.162158 1.465103 14 6 0 -1.125273 1.058609 -0.415906 15 1 0 -1.441237 2.041506 -0.060399 16 1 0 -1.242863 0.909971 -1.492291 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6430587 2.6954972 1.9636401 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 218.2354944384 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=19757954. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.509163700 A.U. after 16 cycles Convg = 0.3883D-08 -V/T = 2.0096 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 0.002678828 0.002700530 0.001134801 2 6 0.001068034 0.005872607 0.018839067 3 1 -0.000738469 -0.000186248 -0.002181967 4 1 -0.002855215 -0.000221134 -0.000236273 5 1 0.002056815 -0.003909983 -0.000447680 6 6 -0.047860532 0.001530137 -0.012932725 7 1 0.019783600 0.009874080 0.004051740 8 1 0.045626265 -0.017022913 -0.026271509 9 6 -0.005358521 -0.005371003 0.003295702 10 6 -0.007036722 0.004879060 0.005075020 11 1 0.001156148 -0.000136956 -0.002181445 12 1 0.001979289 0.001954764 0.000496961 13 1 -0.000379574 -0.003374242 0.001718349 14 6 -0.015906214 0.005477510 0.010443928 15 1 0.001909054 -0.004614130 -0.000432730 16 1 0.003877214 0.002547918 -0.000371240 ------------------------------------------------------------------- Cartesian Forces: Max 0.047860532 RMS 0.012163662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.023192346 RMS 0.007326160 Search for a local minimum. Step number 6 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -1.99D-02 DEPred=-4.03D-02 R= 4.93D-01 Trust test= 4.93D-01 RLast= 5.31D-01 DXMaxT set to 5.05D-01 ITU= 0 0 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00250 0.00776 0.02057 0.02220 0.02239 Eigenvalues --- 0.02247 0.02255 0.02267 0.02272 0.02305 Eigenvalues --- 0.02781 0.05478 0.06767 0.09645 0.13263 Eigenvalues --- 0.15352 0.15755 0.15872 0.15972 0.15995 Eigenvalues --- 0.16000 0.16001 0.16032 0.16197 0.21918 Eigenvalues --- 0.22020 0.24915 0.36198 0.36517 0.36557 Eigenvalues --- 0.36716 0.36729 0.36859 0.36940 0.36943 Eigenvalues --- 0.36961 0.37508 0.47243 0.47537 0.47604 Eigenvalues --- 0.54842 0.91145 RFO step: Lambda=-3.96164246D-02 EMin= 2.50027072D-03 Quartic linear search produced a step of -0.20727. Iteration 1 RMS(Cart)= 0.27450549 RMS(Int)= 0.05973664 Iteration 2 RMS(Cart)= 0.14419600 RMS(Int)= 0.01735787 Iteration 3 RMS(Cart)= 0.07336852 RMS(Int)= 0.00445157 Iteration 4 RMS(Cart)= 0.00182235 RMS(Int)= 0.00430066 Iteration 5 RMS(Cart)= 0.00000383 RMS(Int)= 0.00430066 Iteration 6 RMS(Cart)= 0.00000004 RMS(Int)= 0.00430066 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55611 -0.00278 0.00010 0.01109 0.01119 2.56730 R2 2.05745 -0.00227 -0.00026 -0.01013 -0.01039 2.04706 R3 2.05629 -0.00058 -0.00037 -0.00738 -0.00776 2.04854 R4 2.07328 -0.00391 -0.00087 -0.01351 -0.01439 2.05890 R5 2.66477 0.01695 0.00230 0.02657 0.02887 2.69363 R6 2.05485 -0.00400 -0.00022 -0.01326 -0.01348 2.04137 R7 1.97328 0.01836 0.00631 0.06156 0.06787 2.04115 R8 3.28243 0.01948 -0.04218 0.15385 0.11167 3.39410 R9 2.54345 0.00371 -0.00188 0.04144 0.03956 2.58301 R10 2.05872 -0.00247 -0.00060 -0.00984 -0.01044 2.04828 R11 2.05809 -0.00105 0.00039 -0.01070 -0.01031 2.04777 R12 2.06979 -0.00240 -0.00128 -0.00910 -0.01039 2.05940 R13 2.70227 0.01233 0.00181 -0.00512 -0.00331 2.69896 R14 2.06344 -0.00316 -0.00069 -0.01156 -0.01225 2.05120 R15 2.06536 -0.00107 0.00003 -0.00894 -0.00892 2.05645 A1 2.11695 0.00056 -0.00073 0.00619 0.00521 2.12216 A2 2.13074 -0.00089 0.00010 -0.00435 -0.00449 2.12625 A3 2.03107 0.00056 0.00139 0.00140 0.00254 2.03361 A4 2.06178 -0.00095 -0.00073 -0.01013 -0.01095 2.05084 A5 2.20091 -0.00247 0.00105 -0.00591 -0.00494 2.19597 A6 2.01857 0.00342 -0.00036 0.01744 0.01701 2.03557 A7 2.14666 -0.00761 0.00063 -0.04527 -0.06019 2.08646 A8 2.11134 -0.00143 -0.01095 0.11212 0.08568 2.19702 A9 1.97544 0.01298 0.01047 0.02906 0.02409 1.99953 A10 1.63668 -0.01951 0.01975 0.08178 0.10153 1.73822 A11 2.12205 0.00034 -0.00049 0.00409 0.00344 2.12549 A12 2.12830 -0.00072 -0.00103 0.00020 -0.00098 2.12732 A13 2.02782 0.00058 0.00249 -0.00122 0.00111 2.02893 A14 2.07967 -0.00195 -0.00089 -0.00787 -0.00936 2.07031 A15 2.19043 -0.00214 -0.00314 0.00190 -0.00180 2.18862 A16 1.99789 0.00427 0.00523 0.01519 0.01988 2.01777 A17 2.14688 0.01323 -0.02206 0.26543 0.24207 2.38894 A18 1.78303 -0.00544 -0.00347 -0.15916 -0.16329 1.61974 A19 1.39621 -0.00836 -0.00527 -0.08648 -0.08849 1.30773 A20 2.03561 0.00021 0.01246 -0.01541 -0.00134 2.03427 A21 2.01117 0.00010 0.00654 -0.01975 -0.00770 2.00347 A22 1.99537 -0.00163 0.00055 0.00755 0.00342 1.99879 D1 -0.04277 0.00045 0.00333 0.01633 0.01958 -0.02320 D2 -3.11449 0.00032 0.00397 -0.00960 -0.00554 -3.12003 D3 -3.07976 -0.00228 -0.00946 -0.02193 -0.03148 -3.11124 D4 0.13171 -0.00241 -0.00882 -0.04786 -0.05660 0.07511 D5 2.93389 0.00664 -0.00388 0.17858 0.17205 3.10594 D6 0.14883 -0.00958 -0.00633 -0.16031 -0.16382 -0.01499 D7 -0.13934 0.00665 -0.00324 0.15416 0.14810 0.00876 D8 -2.92440 -0.00956 -0.00569 -0.18473 -0.18777 -3.11217 D9 1.72846 -0.01209 -0.05596 -0.26277 -0.31276 1.41571 D10 -1.08903 -0.02319 -0.05674 -0.55438 -0.61709 -1.70612 D11 -0.88579 -0.00496 0.01498 -0.05699 -0.04075 -0.92654 D12 1.44204 0.00143 0.01120 -0.01315 -0.01241 1.42963 D13 -2.86984 -0.00102 0.01141 -0.00321 0.01739 -2.85245 D14 0.06832 -0.00080 -0.00456 -0.02215 -0.02647 0.04185 D15 3.01272 0.00086 0.00454 0.03868 0.04297 3.05569 D16 3.09830 0.00137 0.01300 0.01189 0.02514 3.12344 D17 -0.24049 0.00303 0.02210 0.07272 0.09458 -0.14591 D18 -1.23603 0.00289 -0.00094 -0.04235 -0.04139 -1.27742 D19 2.82441 -0.00335 0.01457 -0.06181 -0.05012 2.77429 D20 0.41198 -0.00101 -0.01510 -0.02975 -0.04442 0.36756 D21 1.71646 0.00389 0.00734 0.01376 0.02337 1.73983 D22 -0.50629 -0.00235 0.02284 -0.00569 0.01464 -0.49165 D23 -2.91872 0.00000 -0.00683 0.02637 0.02034 -2.89838 Item Value Threshold Converged? Maximum Force 0.023192 0.000450 NO RMS Force 0.007326 0.000300 NO Maximum Displacement 1.289490 0.001800 NO RMS Displacement 0.373968 0.001200 NO Predicted change in Energy=-2.601158D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.529619 -0.416901 0.851686 2 6 0 0.486704 0.694226 0.071150 3 1 0 0.702855 -0.354174 1.919160 4 1 0 0.441437 -1.413090 0.433391 5 1 0 0.611341 1.658961 0.561871 6 6 0 0.241302 0.718501 -1.332766 7 1 0 0.196831 1.666125 -1.849450 8 1 0 0.070546 -0.143697 -1.960574 9 6 0 -2.517952 -1.718789 0.329377 10 6 0 -2.486571 -0.600793 -0.456396 11 1 0 -3.103181 -1.759741 1.240790 12 1 0 -2.004022 -2.630501 0.048447 13 1 0 -3.036718 0.281768 -0.130715 14 6 0 -1.669080 -0.426163 -1.614433 15 1 0 -1.987996 0.330916 -2.323881 16 1 0 -1.317082 -1.350565 -2.068098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.358558 0.000000 3 H 1.083257 2.135651 0.000000 4 H 1.084039 2.138703 1.843136 0.000000 5 H 2.097588 1.089520 2.429675 3.079428 0.000000 6 C 2.478728 1.425410 3.455241 2.775436 2.147334 7 H 3.427227 2.171939 4.305821 3.840933 2.446700 8 H 2.862550 2.236785 3.936553 2.734957 3.147184 9 C 3.354908 3.862289 3.842289 2.976954 4.610393 10 C 3.292765 3.285688 3.984536 3.166194 3.967419 11 H 3.892538 4.503030 4.113601 3.651900 5.093734 12 H 3.458982 4.154280 4.001052 2.758721 5.050071 13 H 3.764573 3.553220 4.311707 3.910029 3.960388 14 C 3.303953 2.957003 4.256470 3.101918 3.779466 15 H 4.120903 3.462992 5.070841 4.067709 4.104610 16 H 3.578710 3.465717 4.579428 3.058389 4.437657 6 7 8 9 10 6 C 0.000000 7 H 1.080247 0.000000 8 H 1.080132 1.817624 0.000000 9 C 4.039379 4.855407 3.798040 0.000000 10 C 3.154339 3.778910 3.001722 1.366872 0.000000 11 H 4.893919 5.672409 4.788827 1.083902 2.145649 12 H 4.262047 5.187173 3.811061 1.083635 2.146494 13 H 3.518676 3.914886 3.631046 2.117317 1.089790 14 C 2.244806 2.813277 1.796079 2.483921 1.428228 15 H 2.470284 2.604100 2.143559 3.394396 2.145731 16 H 2.692639 3.382330 1.842173 2.706578 2.127780 11 12 13 14 15 11 H 0.000000 12 H 1.840668 0.000000 13 H 2.460325 3.095137 0.000000 14 C 3.462278 2.781450 2.138461 0.000000 15 H 4.280346 3.794495 2.431504 1.085446 0.000000 16 H 3.782369 2.567077 3.061880 1.088225 1.828368 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.193543 -1.446888 -0.251848 2 6 0 1.716339 -0.329986 0.318147 3 1 0 1.380782 -2.432860 0.155889 4 1 0 0.609277 -1.403275 -1.163917 5 1 0 2.316454 -0.458294 1.218400 6 6 0 1.509178 1.008450 -0.126224 7 1 0 1.949122 1.826806 0.424845 8 1 0 0.920616 1.307742 -0.981037 9 6 0 -2.095898 -0.812786 -0.070480 10 6 0 -1.505643 0.296159 0.468204 11 1 0 -2.615582 -1.538518 0.544406 12 1 0 -2.117791 -0.987271 -1.139752 13 1 0 -1.529496 0.426849 1.549867 14 6 0 -0.719415 1.246937 -0.251312 15 1 0 -0.613764 2.229049 0.198674 16 1 0 -0.888241 1.258457 -1.326300 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8092040 2.4206077 1.7862510 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 213.7152305321 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=19758545. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.507312566 A.U. after 16 cycles Convg = 0.6360D-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 0.002988826 0.002257994 -0.000812344 2 6 0.005289935 -0.008950143 0.005027976 3 1 0.000401125 0.000568072 0.001389603 4 1 -0.000735756 -0.000664720 -0.000219578 5 1 -0.000461917 0.001056567 -0.001075339 6 6 -0.031841544 -0.018097406 0.000146375 7 1 -0.006198339 0.004296262 -0.001063597 8 1 0.040620221 -0.001719590 0.000733134 9 6 0.002159239 0.013313191 -0.006666211 10 6 0.006226984 -0.002914335 0.011527657 11 1 -0.001876631 0.000352131 0.000218916 12 1 0.002750755 -0.001280429 -0.001008959 13 1 -0.000957756 -0.000878547 0.001912072 14 6 -0.019424411 0.015502905 -0.005254992 15 1 -0.004021212 -0.003475204 -0.003635071 16 1 0.005080481 0.000633252 -0.001219643 ------------------------------------------------------------------- Cartesian Forces: Max 0.040620221 RMS 0.009516546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.058531914 RMS 0.009921482 Search for a local minimum. Step number 7 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 7 6 DE= 1.85D-03 DEPred=-2.60D-02 R=-7.12D-02 Trust test=-7.12D-02 RLast= 8.69D-01 DXMaxT set to 2.52D-01 ITU= -1 0 0 1 0 0 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.55120. Iteration 1 RMS(Cart)= 0.17791185 RMS(Int)= 0.01863966 Iteration 2 RMS(Cart)= 0.06827538 RMS(Int)= 0.00154842 Iteration 3 RMS(Cart)= 0.00176351 RMS(Int)= 0.00103040 Iteration 4 RMS(Cart)= 0.00000188 RMS(Int)= 0.00103040 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00103040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56730 -0.00147 -0.00617 0.00000 -0.00617 2.56114 R2 2.04706 0.00147 0.00572 0.00000 0.00572 2.05278 R3 2.04854 0.00076 0.00427 0.00000 0.00427 2.05281 R4 2.05890 0.00040 0.00793 0.00000 0.00793 2.06682 R5 2.69363 0.00563 -0.01591 0.00000 -0.01591 2.67772 R6 2.04137 0.00453 0.00743 0.00000 0.00743 2.04880 R7 2.04115 -0.01846 -0.03741 0.00000 -0.03741 2.00374 R8 3.39410 0.00561 -0.06155 0.00000 -0.06155 3.33255 R9 2.58301 -0.01449 -0.02181 0.00000 -0.02181 2.56121 R10 2.04828 0.00118 0.00575 0.00000 0.00575 2.05403 R11 2.04777 0.00264 0.00568 0.00000 0.00568 2.05346 R12 2.05940 0.00035 0.00573 0.00000 0.00573 2.06513 R13 2.69896 -0.00095 0.00182 0.00000 0.00182 2.70078 R14 2.05120 0.00114 0.00675 0.00000 0.00675 2.05795 R15 2.05645 0.00161 0.00491 0.00000 0.00491 2.06136 A1 2.12216 -0.00066 -0.00287 0.00000 -0.00279 2.11938 A2 2.12625 0.00033 0.00248 0.00000 0.00256 2.12881 A3 2.03361 0.00035 -0.00140 0.00000 -0.00131 2.03230 A4 2.05084 -0.00099 0.00603 0.00000 0.00605 2.05689 A5 2.19597 0.00511 0.00272 0.00000 0.00274 2.19871 A6 2.03557 -0.00407 -0.00938 0.00000 -0.00936 2.02622 A7 2.08646 0.00171 0.03318 0.00000 0.03705 2.12352 A8 2.19702 -0.00320 -0.04723 0.00000 -0.04355 2.15347 A9 1.99953 0.00152 -0.01328 0.00000 -0.00967 1.98986 A10 1.73822 -0.05853 -0.05597 0.00000 -0.05597 1.68225 A11 2.12549 -0.00040 -0.00190 0.00000 -0.00181 2.12368 A12 2.12732 -0.00100 0.00054 0.00000 0.00063 2.12795 A13 2.02893 0.00140 -0.00061 0.00000 -0.00052 2.02840 A14 2.07031 -0.00061 0.00516 0.00000 0.00532 2.07564 A15 2.18862 -0.00395 0.00099 0.00000 0.00114 2.18977 A16 2.01777 0.00447 -0.01096 0.00000 -0.01082 2.00696 A17 2.38894 -0.02434 -0.13343 0.00000 -0.13331 2.25564 A18 1.61974 0.01493 0.09001 0.00000 0.09027 1.71001 A19 1.30773 -0.00065 0.04877 0.00000 0.04806 1.35579 A20 2.03427 0.00310 0.00074 0.00000 0.00047 2.03474 A21 2.00347 0.00670 0.00424 0.00000 0.00306 2.00653 A22 1.99879 -0.00368 -0.00188 0.00000 -0.00049 1.99829 D1 -0.02320 0.00042 -0.01079 0.00000 -0.01077 -0.03397 D2 -3.12003 -0.00068 0.00305 0.00000 0.00303 -3.11700 D3 -3.11124 -0.00003 0.01735 0.00000 0.01738 -3.09386 D4 0.07511 -0.00113 0.03120 0.00000 0.03118 0.10629 D5 3.10594 0.00248 -0.09483 0.00000 -0.09441 3.01153 D6 -0.01499 0.00076 0.09030 0.00000 0.08983 0.07483 D7 0.00876 0.00132 -0.08163 0.00000 -0.08116 -0.07240 D8 -3.11217 -0.00040 0.10350 0.00000 0.10307 -3.00910 D9 1.41571 0.01703 0.17239 0.00000 0.17078 1.58649 D10 -1.70612 0.01537 0.34014 0.00000 0.34175 -1.36438 D11 -0.92654 0.00987 0.02246 0.00000 0.02226 -0.90428 D12 1.42963 0.01122 0.00684 0.00000 0.00926 1.43889 D13 -2.85245 0.00336 -0.00959 0.00000 -0.01181 -2.86426 D14 0.04185 0.00139 0.01459 0.00000 0.01453 0.05638 D15 3.05569 0.00083 -0.02368 0.00000 -0.02361 3.03208 D16 3.12344 0.00143 -0.01385 0.00000 -0.01393 3.10951 D17 -0.14591 0.00087 -0.05213 0.00000 -0.05207 -0.19798 D18 -1.27742 0.00424 0.02282 0.00000 0.02231 -1.25511 D19 2.77429 0.00356 0.02763 0.00000 0.02820 2.80248 D20 0.36756 -0.00257 0.02449 0.00000 0.02458 0.39213 D21 1.73983 0.00339 -0.01288 0.00000 -0.01349 1.72634 D22 -0.49165 0.00271 -0.00807 0.00000 -0.00761 -0.49926 D23 -2.89838 -0.00342 -0.01121 0.00000 -0.01123 -2.90960 Item Value Threshold Converged? Maximum Force 0.058532 0.000450 NO RMS Force 0.009921 0.000300 NO Maximum Displacement 0.700778 0.001800 NO RMS Displacement 0.208573 0.001200 NO Predicted change in Energy=-5.420479D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.652350 -0.514590 0.856211 2 6 0 0.387606 0.605446 0.140493 3 1 0 0.803029 -0.477402 1.931354 4 1 0 0.798734 -1.480088 0.380358 5 1 0 0.297348 1.549995 0.684456 6 6 0 0.147871 0.664419 -1.254824 7 1 0 -0.174005 1.579585 -1.738881 8 1 0 0.089073 -0.194664 -1.873555 9 6 0 -2.466723 -1.552700 0.332696 10 6 0 -2.450396 -0.511665 -0.535006 11 1 0 -3.022284 -1.509277 1.265928 12 1 0 -1.994291 -2.502956 0.098996 13 1 0 -2.967103 0.411866 -0.262317 14 6 0 -1.651651 -0.430120 -1.717356 15 1 0 -1.969588 0.288147 -2.471657 16 1 0 -1.321936 -1.389913 -2.117337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355294 0.000000 3 H 1.086287 2.133616 0.000000 4 H 1.086301 2.139161 1.846885 0.000000 5 H 2.101913 1.093717 2.433271 3.086303 0.000000 6 C 2.470027 1.416990 3.447422 2.774230 2.137146 7 H 3.435541 2.190069 4.319307 3.846946 2.468929 8 H 2.805576 2.187621 3.881624 2.689992 3.103326 9 C 3.328717 3.583536 3.795162 3.266612 4.170197 10 C 3.400372 3.123858 4.082754 3.511777 3.645219 11 H 3.828865 4.167254 4.017534 3.922406 4.551617 12 H 3.395833 3.916289 3.909655 2.987710 4.692631 13 H 3.899984 3.384347 4.451616 4.263103 3.584461 14 C 3.455257 2.946619 4.397814 3.392230 3.672622 15 H 4.312036 3.532757 5.259275 4.350201 4.085622 16 H 3.675049 3.464360 4.662623 3.277782 4.372092 6 7 8 9 10 6 C 0.000000 7 H 1.084179 0.000000 8 H 1.060334 1.798696 0.000000 9 C 3.777823 4.399910 3.639218 0.000000 10 C 2.941480 3.317318 2.888098 1.355333 0.000000 11 H 4.596633 5.165525 4.611411 1.086947 2.136738 12 H 4.056347 4.833051 3.682333 1.086643 2.138979 13 H 3.279012 3.368265 3.507732 2.112805 1.092820 14 C 2.156439 2.494557 1.763507 2.475327 1.429194 15 H 2.471011 2.329998 2.197480 3.391204 2.149766 16 H 2.669184 3.206072 1.865207 2.709189 2.132725 11 12 13 14 15 11 H 0.000000 12 H 1.845507 0.000000 13 H 2.455477 3.094043 0.000000 14 C 3.455893 2.777263 2.134594 0.000000 15 H 4.278837 3.794618 2.427247 1.089019 0.000000 16 H 3.788392 2.569642 3.064977 1.090826 1.833271 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.503707 -1.277312 -0.308070 2 6 0 1.615383 -0.120470 0.389116 3 1 0 1.814117 -2.227367 0.117441 4 1 0 1.171598 -1.295901 -1.342191 5 1 0 1.999633 -0.175193 1.411649 6 6 0 1.216417 1.163264 -0.058895 7 1 0 1.227495 2.024701 0.599321 8 1 0 0.721591 1.331536 -0.981467 9 6 0 -1.807510 -1.100804 -0.016443 10 6 0 -1.497301 0.140003 0.431994 11 1 0 -2.151991 -1.881500 0.656833 12 1 0 -1.803692 -1.346860 -1.074855 13 1 0 -1.546122 0.341798 1.504912 14 6 0 -0.919722 1.185157 -0.353276 15 1 0 -1.025416 2.198642 0.030963 16 1 0 -1.073056 1.091110 -1.429169 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6074692 2.6097555 1.8880994 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 216.0405837768 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=19758246. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.516187251 A.U. after 15 cycles Convg = 0.9196D-08 -V/T = 2.0101 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 0.001614765 0.002426879 0.000117801 2 6 0.005629281 0.000269504 0.011752070 3 1 -0.000574691 0.000115661 -0.000588010 4 1 -0.001675929 -0.000285250 -0.000433464 5 1 0.000425118 -0.001884015 -0.000692738 6 6 -0.044289299 -0.008374879 -0.006790974 7 1 0.006900421 0.003444647 0.001912395 8 1 0.042206935 -0.010000942 -0.013347806 9 6 -0.001047235 0.003029063 -0.002110327 10 6 -0.000193800 0.001741600 0.008534904 11 1 -0.000119445 0.000197664 -0.001049273 12 1 0.002190519 0.000518703 -0.000150594 13 1 -0.000520102 -0.002272655 0.001755369 14 6 -0.014105114 0.013440701 0.003863354 15 1 -0.000820961 -0.004113871 -0.001877172 16 1 0.004379537 0.001747191 -0.000895536 ------------------------------------------------------------------- Cartesian Forces: Max 0.044289299 RMS 0.010135536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.049349886 RMS 0.007224187 Search for a local minimum. Step number 8 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 7 6 8 ITU= 0 -1 0 0 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00243 0.01536 0.02055 0.02224 0.02240 Eigenvalues --- 0.02247 0.02249 0.02260 0.02272 0.02534 Eigenvalues --- 0.04822 0.05875 0.08204 0.08599 0.12552 Eigenvalues --- 0.15487 0.15594 0.15929 0.15990 0.15998 Eigenvalues --- 0.16000 0.16004 0.16035 0.17740 0.21811 Eigenvalues --- 0.22454 0.24562 0.35155 0.36517 0.36579 Eigenvalues --- 0.36719 0.36733 0.36862 0.36941 0.36947 Eigenvalues --- 0.37009 0.37456 0.46500 0.47589 0.47969 Eigenvalues --- 0.53557 1.02330 RFO step: Lambda=-2.37686047D-02 EMin= 2.43460335D-03 Quartic linear search produced a step of 0.00097. Maximum step size ( 0.252) exceeded in Quadratic search. -- Step size scaled by 0.601 Iteration 1 RMS(Cart)= 0.06159116 RMS(Int)= 0.00358477 Iteration 2 RMS(Cart)= 0.00559436 RMS(Int)= 0.00160307 Iteration 3 RMS(Cart)= 0.00001880 RMS(Int)= 0.00160303 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00160303 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56114 -0.00247 0.00000 -0.01142 -0.01141 2.54972 R2 2.05278 -0.00066 0.00000 -0.00164 -0.00165 2.05114 R3 2.05281 0.00022 0.00000 0.00191 0.00191 2.05472 R4 2.06682 -0.00201 -0.00001 -0.00441 -0.00441 2.06241 R5 2.67772 0.01089 0.00001 0.02629 0.02630 2.70403 R6 2.04880 0.00000 -0.00001 -0.00347 -0.00347 2.04533 R7 2.00374 -0.00217 0.00003 0.01000 0.01003 2.01377 R8 3.33255 0.00891 0.00005 0.14949 0.14954 3.48209 R9 2.56121 -0.00501 0.00002 -0.00638 -0.00637 2.55484 R10 2.05403 -0.00083 0.00000 -0.00151 -0.00152 2.05252 R11 2.05346 0.00053 0.00000 0.00034 0.00034 2.05380 R12 2.06513 -0.00124 0.00000 -0.00068 -0.00068 2.06445 R13 2.70078 0.00542 0.00000 0.02272 0.02272 2.72350 R14 2.05795 -0.00117 -0.00001 -0.00296 -0.00297 2.05498 R15 2.06136 0.00012 0.00000 0.00117 0.00117 2.06253 A1 2.11938 0.00010 0.00000 0.00338 0.00328 2.12265 A2 2.12881 -0.00052 0.00000 -0.00319 -0.00329 2.12552 A3 2.03230 0.00053 0.00000 0.00166 0.00155 2.03385 A4 2.05689 -0.00042 0.00000 -0.00394 -0.00394 2.05295 A5 2.19871 -0.00005 0.00000 -0.00329 -0.00329 2.19542 A6 2.02622 0.00046 0.00001 0.00735 0.00735 2.03357 A7 2.12352 -0.00282 -0.00002 -0.01752 -0.02417 2.09935 A8 2.15347 -0.00151 0.00004 0.01463 0.00802 2.16149 A9 1.98986 0.00551 0.00001 0.03896 0.03230 2.02216 A10 1.68225 -0.04935 0.00004 -0.17755 -0.17750 1.50475 A11 2.12368 0.00004 0.00000 0.00166 0.00162 2.12530 A12 2.12795 -0.00095 0.00000 -0.00210 -0.00214 2.12580 A13 2.02840 0.00099 0.00000 0.00174 0.00169 2.03010 A14 2.07564 -0.00092 0.00000 -0.00869 -0.00870 2.06693 A15 2.18977 -0.00397 0.00000 -0.00442 -0.00443 2.18534 A16 2.00696 0.00486 0.00001 0.01406 0.01406 2.02102 A17 2.25564 -0.00822 0.00011 0.02883 0.02815 2.28379 A18 1.71001 0.00591 -0.00007 0.04242 0.04118 1.75119 A19 1.35579 -0.00372 -0.00004 -0.04159 -0.04107 1.31471 A20 2.03474 0.00220 0.00000 -0.00914 -0.01070 2.02405 A21 2.00653 0.00389 0.00000 -0.00595 -0.00567 2.00085 A22 1.99829 -0.00292 0.00000 -0.01961 -0.01957 1.97872 D1 -0.03397 0.00028 0.00001 0.00629 0.00630 -0.02767 D2 -3.11700 0.00050 0.00000 0.00338 0.00338 -3.11361 D3 -3.09386 -0.00154 -0.00001 -0.02179 -0.02181 -3.11567 D4 0.10629 -0.00132 -0.00002 -0.02470 -0.02472 0.08157 D5 3.01153 0.00292 0.00008 0.10448 0.10345 3.11498 D6 0.07483 -0.00503 -0.00007 -0.12361 -0.12257 -0.04773 D7 -0.07240 0.00316 0.00006 0.10195 0.10090 0.02849 D8 -3.00910 -0.00479 -0.00008 -0.12614 -0.12512 -3.13422 D9 1.58649 0.00051 -0.00014 0.13673 0.13879 1.72528 D10 -1.36438 -0.00606 -0.00027 -0.06974 -0.07221 -1.43658 D11 -0.90428 0.00253 -0.00002 -0.00904 -0.01002 -0.91429 D12 1.43889 0.00550 0.00000 0.05883 0.05990 1.49879 D13 -2.86426 0.00125 0.00001 0.02879 0.02868 -2.83557 D14 0.05638 0.00034 -0.00001 0.00066 0.00067 0.05705 D15 3.03208 0.00061 0.00002 0.00911 0.00910 3.04118 D16 3.10951 0.00156 0.00001 0.01893 0.01897 3.12848 D17 -0.19798 0.00182 0.00004 0.02738 0.02740 -0.17057 D18 -1.25511 0.00414 -0.00002 0.05013 0.05022 -1.20489 D19 2.80248 0.00072 -0.00002 -0.04969 -0.04963 2.75285 D20 0.39213 -0.00208 -0.00002 0.00227 0.00202 0.39415 D21 1.72634 0.00395 0.00001 0.05645 0.05659 1.78293 D22 -0.49926 0.00053 0.00001 -0.04338 -0.04325 -0.54251 D23 -2.90960 -0.00227 0.00001 0.00859 0.00839 -2.90121 Item Value Threshold Converged? Maximum Force 0.049350 0.000450 NO RMS Force 0.007224 0.000300 NO Maximum Displacement 0.189317 0.001800 NO RMS Displacement 0.061591 0.001200 NO Predicted change in Energy=-1.184123D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.717184 -0.520202 0.856478 2 6 0 0.360995 0.576838 0.156389 3 1 0 0.884629 -0.481774 1.928210 4 1 0 0.898916 -1.475716 0.370462 5 1 0 0.219609 1.506665 0.710053 6 6 0 0.087159 0.621269 -1.247370 7 1 0 -0.216412 1.548893 -1.715154 8 1 0 0.180006 -0.218318 -1.897033 9 6 0 -2.494285 -1.521068 0.327737 10 6 0 -2.472488 -0.485147 -0.540711 11 1 0 -3.072353 -1.484969 1.246564 12 1 0 -1.986889 -2.458162 0.114225 13 1 0 -3.011852 0.427145 -0.275614 14 6 0 -1.644381 -0.404624 -1.717509 15 1 0 -1.987237 0.273334 -2.495565 16 1 0 -1.304568 -1.368080 -2.101604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349255 0.000000 3 H 1.085415 2.129366 0.000000 4 H 1.087311 2.132642 1.847892 0.000000 5 H 2.092178 1.091381 2.424881 3.077560 0.000000 6 C 2.475089 1.430909 3.454993 2.770141 2.152435 7 H 3.430167 2.186542 4.313932 3.839533 2.464453 8 H 2.821616 2.209428 3.898512 2.690617 3.126345 9 C 3.405118 3.547279 3.880555 3.393773 4.083938 10 C 3.482438 3.105219 4.167232 3.630128 3.574789 11 H 3.929826 4.150591 4.138689 4.066770 4.480484 12 H 3.408612 3.837389 3.929665 3.059204 4.576406 13 H 4.010586 3.403694 4.567881 4.396863 3.546723 14 C 3.495104 2.914840 4.437693 3.460523 3.608399 15 H 4.379472 3.555160 5.328000 4.427546 4.082555 16 H 3.681932 3.413991 4.670923 3.313312 4.300312 6 7 8 9 10 6 C 0.000000 7 H 1.082342 0.000000 8 H 1.065640 1.820236 0.000000 9 C 3.705998 4.334370 3.714645 0.000000 10 C 2.876686 3.256765 2.991075 1.351964 0.000000 11 H 4.542958 5.111995 4.697281 1.086145 2.133971 12 H 3.954556 4.747390 3.709110 1.086823 2.134839 13 H 3.253592 3.338424 3.637798 2.104148 1.092459 14 C 2.066813 2.419778 1.842641 2.480285 1.441215 15 H 2.445847 2.317738 2.301500 3.383490 2.152258 16 H 2.573738 3.137221 1.888852 2.709341 2.140092 11 12 13 14 15 11 H 0.000000 12 H 1.845949 0.000000 13 H 2.444764 3.086669 0.000000 14 C 3.462944 2.773010 2.154270 0.000000 15 H 4.274650 3.777840 2.449831 1.087450 0.000000 16 H 3.788002 2.561980 3.077643 1.091443 1.820846 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.636329 -1.202546 -0.305266 2 6 0 1.583153 -0.066342 0.420477 3 1 0 1.998287 -2.133159 0.120257 4 1 0 1.365871 -1.222726 -1.358210 5 1 0 1.893418 -0.118392 1.465532 6 6 0 1.093780 1.197557 -0.038408 7 1 0 1.069234 2.048608 0.629852 8 1 0 0.754579 1.377210 -1.032519 9 6 0 -1.757659 -1.169652 -0.032147 10 6 0 -1.518492 0.082583 0.417868 11 1 0 -2.105300 -1.958239 0.628902 12 1 0 -1.674370 -1.425455 -1.085149 13 1 0 -1.630624 0.281540 1.486189 14 6 0 -0.946941 1.151005 -0.362455 15 1 0 -1.154760 2.159635 -0.013138 16 1 0 -1.057360 1.035359 -1.442123 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6201357 2.6035950 1.8943154 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 216.1920422661 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=19758246. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.531328865 A.U. after 13 cycles Convg = 0.4549D-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 0.001011547 0.001272235 -0.001159477 2 6 0.005989345 -0.002619252 0.008257671 3 1 -0.000492596 0.000081401 0.000129879 4 1 -0.000877773 -0.000128133 0.000027841 5 1 -0.000149251 -0.000173472 -0.001341535 6 6 -0.053971849 -0.018018444 -0.011004924 7 1 0.008583007 0.003461519 -0.000660791 8 1 0.043111643 -0.000434131 -0.008499011 9 6 -0.001628854 0.003414879 -0.004381366 10 6 -0.001817218 -0.002332872 0.009881114 11 1 -0.000145486 0.000320394 -0.000292453 12 1 0.001498463 0.000180980 -0.000073645 13 1 -0.000253697 -0.001328032 0.000215401 14 6 -0.002489906 0.017096695 0.011528419 15 1 -0.000798802 -0.002152063 -0.002692415 16 1 0.002431427 0.001358296 0.000065291 ------------------------------------------------------------------- Cartesian Forces: Max 0.053971849 RMS 0.011263519 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.067689424 RMS 0.009229863 Search for a local minimum. Step number 9 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 9 DE= -1.51D-02 DEPred=-1.18D-02 R= 1.28D+00 SS= 1.41D+00 RLast= 3.94D-01 DXNew= 4.2426D-01 1.1819D+00 Trust test= 1.28D+00 RLast= 3.94D-01 DXMaxT set to 4.24D-01 ITU= 1 0 -1 0 0 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- -0.11945 0.00175 0.01163 0.02126 0.02168 Eigenvalues --- 0.02241 0.02243 0.02247 0.02259 0.02280 Eigenvalues --- 0.03216 0.04820 0.05946 0.07587 0.08777 Eigenvalues --- 0.13149 0.15053 0.15788 0.15957 0.15997 Eigenvalues --- 0.15999 0.16000 0.16025 0.16137 0.18007 Eigenvalues --- 0.21690 0.22658 0.31209 0.36513 0.36541 Eigenvalues --- 0.36717 0.36735 0.36795 0.36940 0.36944 Eigenvalues --- 0.36963 0.37314 0.45585 0.47540 0.47876 Eigenvalues --- 0.52892 0.82330 RFO step: Lambda=-1.38224048D-01 EMin=-1.19446133D-01 Skip linear search -- no minimum in search direction. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.462 Iteration 1 RMS(Cart)= 0.16730993 RMS(Int)= 0.02150565 Iteration 2 RMS(Cart)= 0.12425870 RMS(Int)= 0.00420019 Iteration 3 RMS(Cart)= 0.00612121 RMS(Int)= 0.00112769 Iteration 4 RMS(Cart)= 0.00001213 RMS(Int)= 0.00112767 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00112767 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54972 -0.00161 0.00000 -0.01652 -0.01652 2.53320 R2 2.05114 0.00006 0.00000 0.01269 0.01269 2.06383 R3 2.05472 -0.00005 0.00000 0.00435 0.00435 2.05907 R4 2.06241 -0.00081 0.00000 0.01572 0.01572 2.07813 R5 2.70403 0.00691 0.00000 -0.00926 -0.00926 2.69477 R6 2.04533 0.00085 0.00000 0.01611 0.01611 2.06144 R7 2.01377 -0.01272 0.00000 -0.11112 -0.11112 1.90265 R8 3.48209 0.00288 0.00000 0.05865 0.05865 3.54074 R9 2.55484 -0.00605 0.00000 -0.04539 -0.04539 2.50946 R10 2.05252 -0.00016 0.00000 0.01186 0.01186 2.06438 R11 2.05380 0.00056 0.00000 0.00761 0.00761 2.06141 R12 2.06445 -0.00093 0.00000 0.00766 0.00766 2.07211 R13 2.72350 0.00569 0.00000 0.03278 0.03278 2.75628 R14 2.05498 0.00084 0.00000 0.02249 0.02249 2.07747 R15 2.06253 -0.00046 0.00000 0.00300 0.00300 2.06553 A1 2.12265 -0.00017 0.00000 -0.00459 -0.00463 2.11802 A2 2.12552 0.00000 0.00000 0.00703 0.00698 2.13250 A3 2.03385 0.00022 0.00000 -0.00324 -0.00328 2.03057 A4 2.05295 0.00086 0.00000 0.01677 0.01676 2.06971 A5 2.19542 0.00050 0.00000 0.02260 0.02259 2.21801 A6 2.03357 -0.00137 0.00000 -0.03895 -0.03896 1.99461 A7 2.09935 0.00042 0.00000 0.05392 0.05285 2.15220 A8 2.16149 -0.00391 0.00000 -0.01993 -0.02090 2.14060 A9 2.02216 0.00335 0.00000 -0.03545 -0.03636 1.98580 A10 1.50475 -0.06769 0.00000 -0.35102 -0.35102 1.15372 A11 2.12530 -0.00013 0.00000 -0.00480 -0.00481 2.12049 A12 2.12580 -0.00052 0.00000 0.00470 0.00469 2.13049 A13 2.03010 0.00070 0.00000 -0.00048 -0.00049 2.02961 A14 2.06693 0.00005 0.00000 0.01296 0.01291 2.07984 A15 2.18534 -0.00194 0.00000 0.02535 0.02527 2.21060 A16 2.02102 0.00196 0.00000 -0.03535 -0.03545 1.98557 A17 2.28379 -0.00031 0.00000 0.14654 0.14655 2.43033 A18 1.75119 0.00116 0.00000 -0.02291 -0.02421 1.72698 A19 1.31471 -0.00319 0.00000 -0.00496 -0.00186 1.31285 A20 2.02405 0.00086 0.00000 -0.05341 -0.05754 1.96651 A21 2.00085 0.00141 0.00000 -0.04119 -0.04188 1.95898 A22 1.97872 -0.00157 0.00000 -0.00197 -0.00546 1.97326 D1 -0.02767 0.00031 0.00000 0.00454 0.00461 -0.02306 D2 -3.11361 0.00052 0.00000 -0.00370 -0.00377 -3.11738 D3 -3.11567 -0.00087 0.00000 0.02300 0.02307 -3.09260 D4 0.08157 -0.00066 0.00000 0.01476 0.01469 0.09626 D5 3.11498 0.00380 0.00000 0.07450 0.07505 -3.09316 D6 -0.04773 -0.00471 0.00000 -0.01232 -0.01302 -0.06075 D7 0.02849 0.00395 0.00000 0.06478 0.06548 0.09397 D8 -3.13422 -0.00457 0.00000 -0.02204 -0.02259 3.12638 D9 1.72528 -0.00056 0.00000 0.08683 0.08537 1.81065 D10 -1.43658 -0.00876 0.00000 0.00451 0.00596 -1.43062 D11 -0.91429 0.00031 0.00000 -0.06265 -0.06327 -0.97757 D12 1.49879 0.00324 0.00000 -0.01185 -0.01009 1.48870 D13 -2.83557 0.00108 0.00000 -0.00955 -0.01068 -2.84626 D14 0.05705 -0.00023 0.00000 -0.01688 -0.01706 0.03998 D15 3.04118 0.00051 0.00000 0.00330 0.00348 3.04466 D16 3.12848 0.00072 0.00000 -0.02701 -0.02720 3.10128 D17 -0.17057 0.00146 0.00000 -0.00683 -0.00665 -0.17722 D18 -1.20489 0.00210 0.00000 -0.01479 -0.01376 -1.21865 D19 2.75285 -0.00118 0.00000 -0.09856 -0.09670 2.65615 D20 0.39415 -0.00130 0.00000 0.01288 0.01038 0.40453 D21 1.78293 0.00268 0.00000 0.00864 0.00941 1.79235 D22 -0.54251 -0.00060 0.00000 -0.07513 -0.07352 -0.61603 D23 -2.90121 -0.00072 0.00000 0.03631 0.03356 -2.86765 Item Value Threshold Converged? Maximum Force 0.067689 0.000450 NO RMS Force 0.009230 0.000300 NO Maximum Displacement 0.794509 0.001800 NO RMS Displacement 0.218385 0.001200 NO Predicted change in Energy=-3.851809D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.807012 -0.527138 0.804100 2 6 0 0.217205 0.452778 0.104913 3 1 0 0.895795 -0.475275 1.891380 4 1 0 1.279885 -1.381452 0.320571 5 1 0 -0.200828 1.310759 0.651221 6 6 0 0.011244 0.498776 -1.305395 7 1 0 -0.439011 1.350163 -1.817645 8 1 0 0.352679 -0.215244 -1.927747 9 6 0 -2.569257 -1.477640 0.325115 10 6 0 -2.402311 -0.421847 -0.462840 11 1 0 -3.213926 -1.436061 1.206056 12 1 0 -2.133051 -2.449710 0.091113 13 1 0 -2.893777 0.522921 -0.201652 14 6 0 -1.488408 -0.315725 -1.594618 15 1 0 -1.839196 0.393923 -2.357455 16 1 0 -1.226022 -1.293143 -2.007561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340511 0.000000 3 H 1.092132 2.124437 0.000000 4 H 1.089615 2.130774 1.853678 0.000000 5 H 2.101661 1.099698 2.435261 3.090281 0.000000 6 C 2.477037 1.426010 3.456961 2.790783 2.128999 7 H 3.456932 2.220844 4.344054 3.871472 2.480642 8 H 2.786877 2.143901 3.866306 2.697162 3.047315 9 C 3.540067 3.396965 3.932495 3.850346 3.673006 10 C 3.451952 2.819428 4.052495 3.884989 3.014894 11 H 4.141938 4.068524 4.275814 4.580546 4.114806 12 H 3.584495 3.734746 4.038968 3.583568 4.264778 13 H 3.976179 3.126837 4.442752 4.617230 2.932586 14 C 3.326784 2.527472 4.226353 3.530887 3.057303 15 H 4.224476 3.208661 5.127210 4.477996 3.546402 16 H 3.553228 3.097368 4.513619 3.421632 3.860110 6 7 8 9 10 6 C 0.000000 7 H 1.090867 0.000000 8 H 1.006839 1.757667 0.000000 9 C 3.636450 4.138338 3.899582 0.000000 10 C 2.717111 2.971543 3.127076 1.327947 0.000000 11 H 4.522466 4.960441 4.902223 1.092422 2.114843 12 H 3.904075 4.577353 3.904803 1.090849 2.119337 13 H 3.107729 3.053137 3.750169 2.094049 1.096515 14 C 1.730900 1.981453 1.873679 2.490714 1.458562 15 H 2.131185 1.779412 2.315178 3.351406 2.138258 16 H 2.287976 2.764510 1.913251 2.698091 2.128139 11 12 13 14 15 11 H 0.000000 12 H 1.854419 0.000000 13 H 2.433464 3.082361 0.000000 14 C 3.475103 2.794842 2.149126 0.000000 15 H 4.235250 3.764052 2.403387 1.099352 0.000000 16 H 3.781472 2.562184 3.056273 1.093030 1.828824 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.681214 -1.220811 -0.241592 2 6 0 1.359388 -0.131470 0.470260 3 1 0 1.901830 -2.173142 0.245385 4 1 0 1.801679 -1.191984 -1.324144 5 1 0 1.298692 -0.217245 1.564926 6 6 0 1.023680 1.158529 -0.036402 7 1 0 0.813192 2.017076 0.602801 8 1 0 1.049519 1.380050 -1.018230 9 6 0 -1.853289 -1.064044 -0.119983 10 6 0 -1.448191 0.104110 0.364531 11 1 0 -2.349542 -1.803267 0.513000 12 1 0 -1.777080 -1.309110 -1.180213 13 1 0 -1.582096 0.315199 1.432171 14 6 0 -0.679297 1.121203 -0.343796 15 1 0 -0.868898 2.135796 0.034657 16 1 0 -0.788320 1.041531 -1.428452 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8546348 2.7815868 2.0240081 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 222.1685044566 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=19757954. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.544353521 A.U. after 14 cycles Convg = 0.7410D-08 -V/T = 2.0090 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 0.005105161 0.004801101 0.001862577 2 6 0.021987938 0.014076506 0.033211270 3 1 -0.002312432 -0.001155204 -0.004228938 4 1 -0.001398384 0.000400692 -0.000014494 5 1 0.001989956 -0.006279108 -0.000086116 6 6 -0.096934460 0.006880725 0.000924651 7 1 0.035929978 0.017587963 0.010865224 8 1 0.063299322 -0.030289615 -0.039773377 9 6 -0.008205194 -0.010902938 0.005028242 10 6 -0.007257956 0.016274356 0.005888684 11 1 0.001942721 -0.000699117 -0.003310023 12 1 0.001892233 0.002535766 0.001575403 13 1 -0.000667478 -0.003576115 0.002691738 14 6 0.001497886 0.009253678 -0.008262300 15 1 -0.013005689 -0.018661453 -0.004459819 16 1 -0.003863602 -0.000247239 -0.001912723 ------------------------------------------------------------------- Cartesian Forces: Max 0.096934460 RMS 0.020866765 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.064125744 RMS 0.013930836 Search for a local minimum. Step number 10 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -1.30D-02 DEPred=-3.85D-02 R= 3.38D-01 Trust test= 3.38D-01 RLast= 4.70D-01 DXMaxT set to 4.24D-01 ITU= 0 1 0 -1 0 0 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00163 0.01129 0.02114 0.02138 0.02233 Eigenvalues --- 0.02241 0.02246 0.02255 0.02274 0.02914 Eigenvalues --- 0.04301 0.05693 0.06616 0.08359 0.12136 Eigenvalues --- 0.14109 0.15623 0.15970 0.15997 0.15997 Eigenvalues --- 0.16000 0.16005 0.16048 0.16756 0.21691 Eigenvalues --- 0.22555 0.24436 0.36342 0.36514 0.36715 Eigenvalues --- 0.36732 0.36794 0.36833 0.36943 0.36948 Eigenvalues --- 0.37269 0.41770 0.47300 0.47643 0.50020 Eigenvalues --- 0.53889 1.01373 RFO step: Lambda=-4.99529811D-02 EMin= 1.63482953D-03 Quartic linear search produced a step of -0.17915. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.807 Iteration 1 RMS(Cart)= 0.09848763 RMS(Int)= 0.01134309 Iteration 2 RMS(Cart)= 0.02829336 RMS(Int)= 0.00556091 Iteration 3 RMS(Cart)= 0.00046639 RMS(Int)= 0.00554659 Iteration 4 RMS(Cart)= 0.00001404 RMS(Int)= 0.00554659 Iteration 5 RMS(Cart)= 0.00000028 RMS(Int)= 0.00554659 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53320 -0.00358 0.00296 -0.01591 -0.01295 2.52025 R2 2.06383 -0.00445 -0.00227 -0.00750 -0.00977 2.05406 R3 2.05907 -0.00091 -0.00078 -0.00137 -0.00215 2.05692 R4 2.07813 -0.00570 -0.00282 -0.01408 -0.01689 2.06123 R5 2.69477 0.03369 0.00166 0.07226 0.07392 2.76869 R6 2.06144 -0.00621 -0.00289 -0.01001 -0.01290 2.04854 R7 1.90265 0.06413 0.01991 0.05974 0.07964 1.98229 R8 3.54074 0.02702 -0.01051 0.22889 0.21838 3.75912 R9 2.50946 0.00971 0.00813 -0.00333 0.00480 2.51426 R10 2.06438 -0.00384 -0.00213 -0.00725 -0.00937 2.05500 R11 2.06141 -0.00184 -0.00136 -0.00274 -0.00411 2.05730 R12 2.07211 -0.00214 -0.00137 -0.00669 -0.00806 2.06405 R13 2.75628 0.01665 -0.00587 0.04969 0.04382 2.80010 R14 2.07747 -0.00480 -0.00403 -0.00670 -0.01073 2.06675 R15 2.06553 0.00002 -0.00054 -0.00195 -0.00248 2.06304 A1 2.11802 0.00030 0.00083 0.00374 0.00435 2.12237 A2 2.13250 -0.00059 -0.00125 -0.00469 -0.00616 2.12634 A3 2.03057 0.00045 0.00059 0.00315 0.00352 2.03409 A4 2.06971 -0.00158 -0.00300 -0.00788 -0.01089 2.05882 A5 2.21801 -0.00304 -0.00405 -0.00278 -0.00683 2.21118 A6 1.99461 0.00463 0.00698 0.01100 0.01798 2.01259 A7 2.15220 -0.00918 -0.00947 -0.07233 -0.10101 2.05119 A8 2.14060 -0.01177 0.00374 -0.02250 -0.03975 2.10084 A9 1.98580 0.01752 0.00651 0.05934 0.04027 2.02607 A10 1.15372 0.03450 0.06289 -0.29540 -0.23252 0.92121 A11 2.12049 0.00089 0.00086 0.00301 0.00376 2.12425 A12 2.13049 -0.00079 -0.00084 -0.00529 -0.00624 2.12425 A13 2.02961 0.00004 0.00009 0.00403 0.00401 2.03362 A14 2.07984 -0.00219 -0.00231 -0.01747 -0.01983 2.06002 A15 2.21060 -0.00380 -0.00453 -0.01195 -0.01650 2.19411 A16 1.98557 0.00617 0.00635 0.03173 0.03808 2.02365 A17 2.43033 -0.00207 -0.02625 0.08807 0.06041 2.49074 A18 1.72698 0.01390 0.00434 0.01365 0.01645 1.74343 A19 1.31285 0.00086 0.00033 -0.05882 -0.05786 1.25499 A20 1.96651 -0.00733 0.01031 -0.03744 -0.02844 1.93807 A21 1.95898 -0.00022 0.00750 0.00765 0.01647 1.97545 A22 1.97326 -0.00549 0.00098 -0.03612 -0.03451 1.93874 D1 -0.02306 0.00203 -0.00083 0.01930 0.01844 -0.00462 D2 -3.11738 0.00179 0.00068 0.00951 0.01022 -3.10716 D3 -3.09260 -0.00075 -0.00413 -0.01867 -0.02284 -3.11545 D4 0.09626 -0.00099 -0.00263 -0.02846 -0.03106 0.06520 D5 -3.09316 0.02187 -0.01344 0.22008 0.19843 -2.89473 D6 -0.06075 -0.01784 0.00233 -0.19783 -0.18722 -0.24797 D7 0.09397 0.02177 -0.01173 0.21107 0.19106 0.28503 D8 3.12638 -0.01794 0.00405 -0.20684 -0.19459 2.93179 D9 1.81065 0.01118 -0.01529 0.16719 0.15888 1.96953 D10 -1.43062 -0.02641 -0.00107 -0.22143 -0.22948 -1.66010 D11 -0.97757 0.00725 0.01134 0.06507 0.07502 -0.90255 D12 1.48870 0.01549 0.00181 0.15716 0.15966 1.64836 D13 -2.84626 0.00677 0.00191 0.11290 0.11551 -2.73074 D14 0.03998 -0.00060 0.00306 -0.00077 0.00245 0.04243 D15 3.04466 0.00154 -0.00062 0.02361 0.02282 3.06748 D16 3.10128 0.00154 0.00487 0.02635 0.03139 3.13268 D17 -0.17722 0.00368 0.00119 0.05073 0.05176 -0.12546 D18 -1.21865 0.00325 0.00247 0.04523 0.04746 -1.17119 D19 2.65615 -0.01075 0.01732 -0.07436 -0.05734 2.59881 D20 0.40453 0.00339 -0.00186 0.00145 -0.00020 0.40433 D21 1.79235 0.00477 -0.00169 0.06536 0.06366 1.85601 D22 -0.61603 -0.00923 0.01317 -0.05423 -0.04114 -0.65717 D23 -2.86765 0.00491 -0.00601 0.02158 0.01600 -2.85166 Item Value Threshold Converged? Maximum Force 0.064126 0.000450 NO RMS Force 0.013931 0.000300 NO Maximum Displacement 0.249740 0.001800 NO RMS Displacement 0.106109 0.001200 NO Predicted change in Energy=-3.207929D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.845060 -0.556267 0.774473 2 6 0 0.162800 0.381684 0.116130 3 1 0 0.944316 -0.534382 1.856669 4 1 0 1.354298 -1.366329 0.255570 5 1 0 -0.302495 1.178602 0.697656 6 6 0 -0.075081 0.439489 -1.328400 7 1 0 -0.440919 1.373736 -1.738878 8 1 0 0.479088 -0.165785 -1.981780 9 6 0 -2.579256 -1.408811 0.355083 10 6 0 -2.440695 -0.377711 -0.474273 11 1 0 -3.270561 -1.378713 1.193989 12 1 0 -2.041574 -2.342918 0.201598 13 1 0 -3.015493 0.527844 -0.267910 14 6 0 -1.466849 -0.287861 -1.587435 15 1 0 -1.863127 0.316865 -2.408041 16 1 0 -1.131478 -1.263357 -1.944893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333658 0.000000 3 H 1.086959 2.116464 0.000000 4 H 1.088478 2.120061 1.850335 0.000000 5 H 2.081479 1.090757 2.414988 3.068726 0.000000 6 C 2.502051 1.465126 3.483139 2.795186 2.168619 7 H 3.419881 2.188538 4.299738 3.835177 2.448252 8 H 2.807729 2.191116 3.884069 2.685710 3.098004 9 C 3.553683 3.283572 3.928734 3.935043 3.463482 10 C 3.519579 2.775508 4.112924 3.988986 2.892651 11 H 4.217908 4.006089 4.349394 4.719122 3.949130 12 H 3.442814 3.505714 3.863367 3.533920 3.958735 13 H 4.143154 3.204746 4.617602 4.791346 2.952315 14 C 3.315957 2.450751 4.211454 3.538168 2.954298 15 H 4.269078 3.237286 5.176303 4.503309 3.580994 16 H 3.435350 2.937539 4.392289 3.321404 3.692350 6 7 8 9 10 6 C 0.000000 7 H 1.084042 0.000000 8 H 1.048984 1.809845 0.000000 9 C 3.538534 4.086530 4.044690 0.000000 10 C 2.644518 2.943789 3.292814 1.330488 0.000000 11 H 4.458631 4.917780 5.061282 1.087461 2.115132 12 H 3.734940 4.487879 3.982561 1.088676 2.116162 13 H 3.127054 3.083458 3.953552 2.080638 1.092249 14 C 1.591589 1.958666 1.989242 2.503468 1.481748 15 H 2.092312 1.894051 2.429120 3.335514 2.134357 16 H 2.096598 2.733784 1.949346 2.721601 2.158968 11 12 13 14 15 11 H 0.000000 12 H 1.850660 0.000000 13 H 2.416023 3.067610 0.000000 14 C 3.489936 2.784637 2.191990 0.000000 15 H 4.222615 3.730484 2.439799 1.093675 0.000000 16 H 3.800206 2.569271 3.093572 1.091716 1.801921 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.774483 -1.144361 -0.215582 2 6 0 1.281861 -0.130985 0.497887 3 1 0 2.005421 -2.103286 0.241157 4 1 0 1.992452 -1.046273 -1.277492 5 1 0 1.110188 -0.291294 1.563054 6 6 0 0.894873 1.188703 -0.007346 7 1 0 0.734545 1.976335 0.720031 8 1 0 1.192337 1.498300 -0.964442 9 6 0 -1.778649 -1.124591 -0.156233 10 6 0 -1.480778 0.077201 0.330765 11 1 0 -2.332983 -1.856268 0.426806 12 1 0 -1.521309 -1.409025 -1.175099 13 1 0 -1.774683 0.301853 1.358461 14 6 0 -0.657681 1.105683 -0.347698 15 1 0 -0.981120 2.113044 -0.070686 16 1 0 -0.629505 0.986712 -1.432546 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8881446 2.8402888 2.0550699 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 223.4061964453 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=19758239. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.573459866 A.U. after 14 cycles Convg = 0.4213D-08 -V/T = 2.0091 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 0.005052161 0.000746391 -0.000806467 2 6 0.023512491 0.010126650 0.013536165 3 1 -0.001418855 -0.001071310 -0.000489175 4 1 0.000295559 -0.000224854 0.000149988 5 1 -0.001307307 -0.001361949 -0.000388259 6 6 -0.062726287 0.001540704 0.011792283 7 1 0.032572649 0.018962648 0.004314123 8 1 0.038472814 -0.000229228 -0.014098081 9 6 -0.004945697 -0.006553831 -0.000621126 10 6 -0.003044520 0.006468061 0.005548903 11 1 0.000028742 -0.000327991 -0.000444876 12 1 0.000898020 0.000967171 0.001169840 13 1 -0.000482770 -0.000034935 -0.000527220 14 6 -0.000557437 -0.008922861 -0.011767104 15 1 -0.010529458 -0.012717106 -0.006328594 16 1 -0.015820104 -0.007367558 -0.001040401 ------------------------------------------------------------------- Cartesian Forces: Max 0.062726287 RMS 0.013736415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.103910876 RMS 0.017281519 Search for a local minimum. Step number 11 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -2.91D-02 DEPred=-3.21D-02 R= 9.07D-01 SS= 1.41D+00 RLast= 6.57D-01 DXNew= 7.1352D-01 1.9696D+00 Trust test= 9.07D-01 RLast= 6.57D-01 DXMaxT set to 7.14D-01 ITU= 1 0 1 0 -1 0 0 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00454 0.01602 0.02046 0.02133 0.02221 Eigenvalues --- 0.02241 0.02244 0.02248 0.02272 0.02558 Eigenvalues --- 0.04520 0.06148 0.06625 0.08065 0.10998 Eigenvalues --- 0.14165 0.15419 0.15818 0.15993 0.15998 Eigenvalues --- 0.16001 0.16008 0.16309 0.16624 0.19209 Eigenvalues --- 0.22157 0.22813 0.36228 0.36513 0.36575 Eigenvalues --- 0.36719 0.36737 0.36819 0.36924 0.36945 Eigenvalues --- 0.37144 0.39612 0.44722 0.47745 0.47951 Eigenvalues --- 0.52621 1.02824 RFO step: Lambda=-6.95697558D-02 EMin= 4.54419281D-03 Quartic linear search produced a step of 0.43092. Iteration 1 RMS(Cart)= 0.25796437 RMS(Int)= 0.03331814 Iteration 2 RMS(Cart)= 0.05568057 RMS(Int)= 0.01352793 Iteration 3 RMS(Cart)= 0.00474494 RMS(Int)= 0.01338270 Iteration 4 RMS(Cart)= 0.00032069 RMS(Int)= 0.01338249 Iteration 5 RMS(Cart)= 0.00001920 RMS(Int)= 0.01338249 Iteration 6 RMS(Cart)= 0.00000129 RMS(Int)= 0.01338249 Iteration 7 RMS(Cart)= 0.00000008 RMS(Int)= 0.01338249 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52025 0.00183 -0.00558 0.00816 0.00258 2.52283 R2 2.05406 -0.00064 -0.00421 -0.02012 -0.02433 2.02972 R3 2.05692 0.00024 -0.00093 -0.00548 -0.00641 2.05052 R4 2.06123 -0.00064 -0.00728 -0.02898 -0.03626 2.02497 R5 2.76869 0.01574 0.03185 0.10942 0.14127 2.90996 R6 2.04854 0.00372 -0.00556 -0.01333 -0.01889 2.02965 R7 1.98229 0.03620 0.03432 0.21223 0.24655 2.22884 R8 3.75912 0.03268 0.09411 0.14537 0.23948 3.99860 R9 2.51426 0.00508 0.00207 0.04405 0.04612 2.56038 R10 2.05500 -0.00037 -0.00404 -0.01854 -0.02258 2.03242 R11 2.05730 -0.00055 -0.00177 -0.00890 -0.01067 2.04663 R12 2.06405 0.00012 -0.00347 -0.01370 -0.01717 2.04688 R13 2.80010 0.00879 0.01888 0.02694 0.04583 2.84592 R14 2.06675 0.00153 -0.00462 -0.02116 -0.02578 2.04096 R15 2.06304 0.00206 -0.00107 -0.00077 -0.00184 2.06120 A1 2.12237 0.00000 0.00187 0.00235 0.00409 2.12646 A2 2.12634 0.00033 -0.00265 -0.00410 -0.00688 2.11946 A3 2.03409 -0.00029 0.00152 0.00171 0.00310 2.03719 A4 2.05882 0.00179 -0.00469 -0.00161 -0.00632 2.05250 A5 2.21118 -0.00291 -0.00294 -0.03214 -0.03510 2.17609 A6 2.01259 0.00112 0.00775 0.03334 0.04106 2.05365 A7 2.05119 -0.00285 -0.04353 -0.07231 -0.15068 1.90051 A8 2.10084 -0.02580 -0.01713 -0.16317 -0.21772 1.88312 A9 2.02607 0.00899 0.01735 0.10344 0.05151 2.07759 A10 0.92121 0.10391 -0.10020 0.25083 0.15064 1.07184 A11 2.12425 0.00015 0.00162 0.00552 0.00708 2.13133 A12 2.12425 0.00016 -0.00269 -0.00746 -0.01022 2.11404 A13 2.03362 -0.00027 0.00173 0.00192 0.00358 2.03719 A14 2.06002 0.00016 -0.00854 -0.01043 -0.01903 2.04099 A15 2.19411 0.00028 -0.00711 -0.03772 -0.04486 2.14925 A16 2.02365 -0.00021 0.01641 0.04864 0.06504 2.08869 A17 2.49074 -0.00042 0.02603 -0.14945 -0.12309 2.36765 A18 1.74343 0.00828 0.00709 0.11188 0.11881 1.86224 A19 1.25499 0.01485 -0.02493 0.07626 0.05453 1.30952 A20 1.93807 -0.00570 -0.01226 0.00941 -0.00328 1.93478 A21 1.97545 -0.01138 0.00710 -0.00036 0.01060 1.98604 A22 1.93874 -0.00332 -0.01487 -0.04611 -0.06360 1.87514 D1 -0.00462 0.00152 0.00794 0.00541 0.01341 0.00879 D2 -3.10716 0.00149 0.00441 0.01802 0.02237 -3.08479 D3 -3.11545 0.00011 -0.00984 0.00683 -0.00295 -3.11840 D4 0.06520 0.00008 -0.01338 0.01944 0.00600 0.07121 D5 -2.89473 0.02278 0.08551 0.14145 0.19848 -2.69625 D6 -0.24797 -0.01762 -0.08067 -0.11815 -0.17045 -0.41842 D7 0.28503 0.02273 0.08233 0.15440 0.20836 0.49339 D8 2.93179 -0.01767 -0.08385 -0.10520 -0.16057 2.77122 D9 1.96953 0.01643 0.06847 0.03120 0.10395 2.07348 D10 -1.66010 -0.02644 -0.09889 -0.27108 -0.37425 -2.03435 D11 -0.90255 0.00537 0.03233 0.02713 0.05818 -0.84436 D12 1.64836 0.01007 0.06880 0.00700 0.07295 1.72131 D13 -2.73074 0.00526 0.04978 -0.06811 -0.01422 -2.74496 D14 0.04243 -0.00088 0.00106 -0.00682 -0.00559 0.03684 D15 3.06748 0.00149 0.00983 0.00171 0.01137 3.07886 D16 3.13268 0.00027 0.01353 -0.00724 0.00645 3.13913 D17 -0.12546 0.00265 0.02231 0.00128 0.02342 -0.10204 D18 -1.17119 -0.00296 0.02045 -0.03210 -0.01075 -1.18194 D19 2.59881 -0.01070 -0.02471 -0.02182 -0.04693 2.55188 D20 0.40433 0.00724 -0.00009 0.03267 0.03176 0.43608 D21 1.85601 -0.00061 0.02743 -0.02708 0.00147 1.85748 D22 -0.65717 -0.00834 -0.01773 -0.01681 -0.03471 -0.69189 D23 -2.85166 0.00960 0.00689 0.03768 0.04397 -2.80768 Item Value Threshold Converged? Maximum Force 0.103911 0.000450 NO RMS Force 0.017282 0.000300 NO Maximum Displacement 0.865534 0.001800 NO RMS Displacement 0.272278 0.001200 NO Predicted change in Energy=-5.708191D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.959724 -0.533049 0.783778 2 6 0 0.349820 0.528143 0.250693 3 1 0 1.242673 -0.562928 1.819491 4 1 0 1.205665 -1.404219 0.185455 5 1 0 0.155526 1.363644 0.892912 6 6 0 -0.147791 0.613647 -1.204064 7 1 0 -0.176653 1.645239 -1.501654 8 1 0 0.479693 -0.150364 -1.847222 9 6 0 -2.681210 -1.422341 0.327771 10 6 0 -2.631596 -0.443068 -0.607267 11 1 0 -3.377420 -1.395838 1.147108 12 1 0 -2.039385 -2.292222 0.262006 13 1 0 -3.305117 0.395061 -0.476315 14 6 0 -1.615533 -0.416438 -1.718544 15 1 0 -2.038292 0.010735 -2.615910 16 1 0 -1.222073 -1.399917 -1.978680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335024 0.000000 3 H 1.074083 2.109206 0.000000 4 H 1.085087 2.114414 1.838264 0.000000 5 H 2.063029 1.071568 2.398357 3.043739 0.000000 6 C 2.548140 1.539885 3.529817 2.798998 2.247622 7 H 3.355516 2.143781 4.233260 3.749177 2.433841 8 H 2.701673 2.208729 3.767908 2.496189 3.147323 9 C 3.775604 3.605201 4.284936 3.889521 4.015989 10 C 3.852361 3.250875 4.573126 4.034450 3.644557 11 H 4.437030 4.289241 4.742478 4.682896 4.490107 12 H 3.515905 3.696334 4.023446 3.365227 4.310571 13 H 4.542916 3.728916 5.183711 4.901274 3.845644 14 C 3.592653 2.938152 4.550658 3.544019 3.622849 15 H 4.565268 3.766723 5.546765 4.513645 4.353737 16 H 3.625309 3.340414 4.604522 3.252292 4.216762 6 7 8 9 10 6 C 0.000000 7 H 1.074046 0.000000 8 H 1.179450 1.942782 0.000000 9 C 3.593047 4.362299 4.042256 0.000000 10 C 2.764436 3.344802 3.362036 1.354893 0.000000 11 H 4.471751 5.148689 5.039300 1.075511 2.131163 12 H 3.764514 4.699348 3.922009 1.083031 2.127374 13 H 3.247477 3.521584 4.062224 2.082970 1.083161 14 C 1.865484 2.523476 2.115969 2.516925 1.505998 15 H 2.435325 2.716408 2.637628 3.336512 2.143033 16 H 2.410094 3.254756 2.115342 2.729340 2.187027 11 12 13 14 15 11 H 0.000000 12 H 1.837729 0.000000 13 H 2.418274 3.060830 0.000000 14 C 3.503631 2.760579 2.248634 0.000000 15 H 4.234621 3.685921 2.516032 1.080032 0.000000 16 H 3.796852 2.546543 3.133387 1.090740 1.749919 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.981204 -0.997019 -0.340462 2 6 0 1.579028 -0.055436 0.516255 3 1 0 2.466597 -1.895605 -0.007908 4 1 0 1.844267 -0.883929 -1.410917 5 1 0 1.764397 -0.220797 1.558633 6 6 0 0.815129 1.221443 0.119662 7 1 0 1.001401 1.980929 0.855909 8 1 0 1.054859 1.450351 -1.012253 9 6 0 -1.771972 -1.267370 -0.031003 10 6 0 -1.666809 0.027042 0.355226 11 1 0 -2.236680 -2.013151 0.589143 12 1 0 -1.420155 -1.592077 -1.002469 13 1 0 -2.042547 0.277461 1.339782 14 6 0 -0.952325 1.073640 -0.458515 15 1 0 -1.430833 2.036056 -0.352426 16 1 0 -0.906830 0.846959 -1.524470 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7771872 2.3336328 1.7982783 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 212.8778311004 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=19758545. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.560602008 A.U. after 15 cycles Convg = 0.5747D-08 -V/T = 2.0116 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 -0.000874927 0.000692742 -0.008961029 2 6 -0.016196219 -0.015083256 -0.026586421 3 1 0.003701215 0.000369030 0.008210353 4 1 -0.000295485 -0.002801557 -0.000551430 5 1 -0.005228119 0.011633624 0.004869633 6 6 0.003003950 -0.087312388 -0.011378763 7 1 -0.004803211 0.005239249 -0.016347886 8 1 -0.004917783 0.048233267 0.018852431 9 6 0.001944788 0.012859824 -0.020702029 10 6 0.010763815 -0.025356587 0.011194574 11 1 -0.005123804 0.000842296 0.005887770 12 1 0.002351168 -0.002261426 0.000595156 13 1 -0.000374645 0.006155698 -0.004568974 14 6 0.010454361 0.037257341 0.040881042 15 1 0.002385963 0.009870316 -0.008131669 16 1 0.003208935 -0.000338174 0.006737243 ------------------------------------------------------------------- Cartesian Forces: Max 0.087312388 RMS 0.019010390 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.179149741 RMS 0.026335962 Search for a local minimum. Step number 12 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 11 DE= 1.29D-02 DEPred=-5.71D-02 R=-2.25D-01 Trust test=-2.25D-01 RLast= 7.70D-01 DXMaxT set to 3.57D-01 ITU= -1 1 0 1 0 -1 0 0 1 0 0 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.61607. Iteration 1 RMS(Cart)= 0.16577123 RMS(Int)= 0.01085774 Iteration 2 RMS(Cart)= 0.01487726 RMS(Int)= 0.00255764 Iteration 3 RMS(Cart)= 0.00022176 RMS(Int)= 0.00255434 Iteration 4 RMS(Cart)= 0.00000181 RMS(Int)= 0.00255434 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00255434 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52283 0.00203 -0.00159 0.00000 -0.00159 2.52124 R2 2.02972 0.00888 0.01499 0.00000 0.01499 2.04471 R3 2.05052 0.00249 0.00395 0.00000 0.00395 2.05446 R4 2.02497 0.01294 0.02234 0.00000 0.02234 2.04731 R5 2.90996 -0.02756 -0.08703 0.00000 -0.08703 2.82293 R6 2.02965 0.00969 0.01164 0.00000 0.01164 2.04129 R7 2.22884 -0.07320 -0.15189 0.00000 -0.15189 2.07695 R8 3.99860 -0.02832 -0.14754 0.00000 -0.14754 3.85107 R9 2.56038 -0.01806 -0.02841 0.00000 -0.02841 2.53196 R10 2.03242 0.00782 0.01391 0.00000 0.01391 2.04633 R11 2.04663 0.00317 0.00657 0.00000 0.00657 2.05320 R12 2.04688 0.00445 0.01058 0.00000 0.01058 2.05746 R13 2.84592 -0.01191 -0.02823 0.00000 -0.02823 2.81769 R14 2.04096 0.00973 0.01588 0.00000 0.01588 2.05685 R15 2.06120 -0.00014 0.00114 0.00000 0.00114 2.06234 A1 2.12646 -0.00048 -0.00252 0.00000 -0.00251 2.12395 A2 2.11946 0.00093 0.00424 0.00000 0.00425 2.12371 A3 2.03719 -0.00046 -0.00191 0.00000 -0.00190 2.03529 A4 2.05250 0.00386 0.00389 0.00000 0.00389 2.05640 A5 2.17609 0.00080 0.02162 0.00000 0.02163 2.19771 A6 2.05365 -0.00462 -0.02530 0.00000 -0.02529 2.02836 A7 1.90051 0.01324 0.09283 0.00000 0.10098 2.00149 A8 1.88312 0.01830 0.13413 0.00000 0.14308 2.02620 A9 2.07759 -0.01362 -0.03174 0.00000 -0.01936 2.05822 A10 1.07184 -0.17915 -0.09280 0.00000 -0.09280 0.97904 A11 2.13133 -0.00108 -0.00436 0.00000 -0.00436 2.12697 A12 2.11404 0.00094 0.00629 0.00000 0.00630 2.12034 A13 2.03719 0.00017 -0.00220 0.00000 -0.00220 2.03499 A14 2.04099 0.00394 0.01172 0.00000 0.01173 2.05272 A15 2.14925 0.00504 0.02764 0.00000 0.02764 2.17689 A16 2.08869 -0.00888 -0.04007 0.00000 -0.04007 2.04862 A17 2.36765 0.01142 0.07583 0.00000 0.07566 2.44332 A18 1.86224 -0.01222 -0.07320 0.00000 -0.07337 1.78887 A19 1.30952 -0.00288 -0.03359 0.00000 -0.03427 1.27525 A20 1.93478 0.00226 0.00202 0.00000 0.00193 1.93671 A21 1.98604 -0.00395 -0.00653 0.00000 -0.00730 1.97874 A22 1.87514 0.00423 0.03918 0.00000 0.03980 1.91494 D1 0.00879 -0.00086 -0.00826 0.00000 -0.00828 0.00051 D2 -3.08479 -0.00177 -0.01378 0.00000 -0.01377 -3.09856 D3 -3.11840 -0.00066 0.00182 0.00000 0.00180 -3.11660 D4 0.07121 -0.00157 -0.00370 0.00000 -0.00368 0.06752 D5 -2.69625 -0.00129 -0.12228 0.00000 -0.11786 -2.81410 D6 -0.41842 0.00410 0.10501 0.00000 0.10062 -0.31780 D7 0.49339 -0.00241 -0.12837 0.00000 -0.12398 0.36941 D8 2.77122 0.00298 0.09892 0.00000 0.09450 2.86572 D9 2.07348 -0.01415 -0.06404 0.00000 -0.06642 2.00706 D10 -2.03435 0.01001 0.23057 0.00000 0.23294 -1.80141 D11 -0.84436 -0.00515 -0.03585 0.00000 -0.03573 -0.88009 D12 1.72131 -0.00367 -0.04495 0.00000 -0.04418 1.67713 D13 -2.74496 0.00258 0.00876 0.00000 0.00787 -2.73709 D14 0.03684 -0.00052 0.00344 0.00000 0.00342 0.04026 D15 3.07886 0.00011 -0.00701 0.00000 -0.00698 3.07188 D16 3.13913 0.00046 -0.00398 0.00000 -0.00400 3.13513 D17 -0.10204 0.00109 -0.01443 0.00000 -0.01440 -0.11644 D18 -1.18194 -0.00082 0.00662 0.00000 0.00644 -1.17550 D19 2.55188 0.00069 0.02891 0.00000 0.02901 2.58089 D20 0.43608 -0.00371 -0.01956 0.00000 -0.01942 0.41666 D21 1.85748 0.00055 -0.00090 0.00000 -0.00112 1.85635 D22 -0.69189 0.00206 0.02139 0.00000 0.02145 -0.67044 D23 -2.80768 -0.00234 -0.02709 0.00000 -0.02698 -2.83467 Item Value Threshold Converged? Maximum Force 0.179150 0.000450 NO RMS Force 0.026336 0.000300 NO Maximum Displacement 0.543173 0.001800 NO RMS Displacement 0.169803 0.001200 NO Predicted change in Energy=-6.517455D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.885565 -0.549180 0.784198 2 6 0 0.231465 0.438391 0.170275 3 1 0 1.052904 -0.541793 1.853170 4 1 0 1.296901 -1.390940 0.232660 5 1 0 -0.131909 1.258518 0.777798 6 6 0 -0.096916 0.499702 -1.285723 7 1 0 -0.336778 1.486917 -1.652756 8 1 0 0.482716 -0.166126 -1.940446 9 6 0 -2.614089 -1.417574 0.343812 10 6 0 -2.512029 -0.401573 -0.523682 11 1 0 -3.305462 -1.390799 1.176819 12 1 0 -2.035900 -2.329182 0.220647 13 1 0 -3.125228 0.479758 -0.343014 14 6 0 -1.525944 -0.333674 -1.640051 15 1 0 -1.937140 0.206968 -2.490533 16 1 0 -1.170124 -1.313329 -1.963615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334183 0.000000 3 H 1.082016 2.113684 0.000000 4 H 1.087176 2.117899 1.845708 0.000000 5 H 2.074383 1.083390 2.408595 3.059134 0.000000 6 C 2.519920 1.493828 3.501350 2.796917 2.198896 7 H 3.402728 2.178474 4.282336 3.808644 2.449843 8 H 2.780774 2.209912 3.854577 2.624016 3.129892 9 C 3.632578 3.401749 4.061034 3.912659 3.675735 10 C 3.643622 2.951927 4.286938 4.007349 3.180365 11 H 4.292689 4.107179 4.491505 4.698210 4.153256 12 H 3.467125 3.578120 3.924360 3.462370 4.099658 13 H 4.291361 3.395963 4.829449 4.835921 3.289779 14 C 3.426193 2.638532 4.346995 3.548706 3.213161 15 H 4.388996 3.440393 5.326234 4.519747 3.878995 16 H 3.515716 3.096201 4.483857 3.303916 3.899697 6 7 8 9 10 6 C 0.000000 7 H 1.080204 0.000000 8 H 1.099073 1.867321 0.000000 9 C 3.559142 4.196248 4.046499 0.000000 10 C 2.688080 3.094013 3.321317 1.339858 0.000000 11 H 4.464624 5.010072 5.056427 1.082873 2.121275 12 H 3.745851 4.578129 3.961384 1.086509 2.120472 13 H 3.171714 3.241180 3.998276 2.081552 1.088760 14 C 1.691799 2.174587 2.037896 2.508906 1.491058 15 H 2.218938 2.213888 2.509481 3.336301 2.137597 16 H 2.213232 2.938108 2.012086 2.723990 2.169197 11 12 13 14 15 11 H 0.000000 12 H 1.845702 0.000000 13 H 2.416890 3.065044 0.000000 14 C 3.495562 2.775663 2.213975 0.000000 15 H 4.227840 3.713799 2.469374 1.088437 0.000000 16 H 3.798420 2.559791 3.108688 1.091341 1.782486 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.863447 -1.077814 -0.263884 2 6 0 1.394638 -0.096491 0.508946 3 1 0 2.204627 -2.016125 0.153162 4 1 0 1.942904 -0.966696 -1.342444 5 1 0 1.364600 -0.265759 1.578609 6 6 0 0.852960 1.211544 0.032341 7 1 0 0.819538 1.986622 0.783991 8 1 0 1.120760 1.500667 -0.993648 9 6 0 -1.763998 -1.196423 -0.111588 10 6 0 -1.549169 0.045661 0.342610 11 1 0 -2.274042 -1.942866 0.484475 12 1 0 -1.471849 -1.492007 -1.115470 13 1 0 -1.872783 0.275224 1.356500 14 6 0 -0.782056 1.095903 -0.386626 15 1 0 -1.175893 2.087122 -0.169663 16 1 0 -0.752796 0.939536 -1.466310 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8206322 2.6397958 1.9536344 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 219.0814127146 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=19758392. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.586738824 A.U. after 13 cycles Convg = 0.7070D-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 0.002883224 0.000694894 -0.004432420 2 6 0.007701340 -0.000471770 -0.005676134 3 1 0.000153440 -0.000247206 0.002927743 4 1 0.000203696 -0.001273444 -0.000129048 5 1 -0.003430657 0.003379455 0.001399125 6 6 -0.045679993 -0.040174190 -0.003247644 7 1 0.014896961 0.008801778 -0.003775260 8 1 0.018704162 0.022065845 0.004318321 9 6 -0.001581031 0.001789716 -0.007968554 10 6 0.001525777 -0.006372512 0.006971392 11 1 -0.001794480 0.000122275 0.002042479 12 1 0.001302139 -0.000332908 0.000809694 13 1 -0.000213426 0.002405667 -0.001936116 14 6 0.015623884 0.016142726 0.013179528 15 1 -0.002653467 -0.002407017 -0.006078834 16 1 -0.007641570 -0.004123309 0.001595728 ------------------------------------------------------------------- Cartesian Forces: Max 0.045679993 RMS 0.011201005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.050267379 RMS 0.007827882 Search for a local minimum. Step number 13 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 11 13 ITU= 0 -1 1 0 1 0 -1 0 0 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00440 0.01894 0.02072 0.02168 0.02224 Eigenvalues --- 0.02241 0.02244 0.02256 0.02267 0.02603 Eigenvalues --- 0.04744 0.06559 0.06693 0.09519 0.12699 Eigenvalues --- 0.14200 0.15377 0.15708 0.15993 0.16000 Eigenvalues --- 0.16001 0.16016 0.16353 0.16727 0.21719 Eigenvalues --- 0.22684 0.33665 0.36486 0.36526 0.36719 Eigenvalues --- 0.36735 0.36817 0.36873 0.36944 0.37071 Eigenvalues --- 0.37551 0.43584 0.47098 0.47912 0.49555 Eigenvalues --- 0.53525 1.51152 RFO step: Lambda=-2.96464136D-02 EMin= 4.39653931D-03 Quartic linear search produced a step of -0.00314. Maximum step size ( 0.357) exceeded in Quadratic search. -- Step size scaled by 1.000 Iteration 1 RMS(Cart)= 0.19612223 RMS(Int)= 0.02729308 Iteration 2 RMS(Cart)= 0.04330337 RMS(Int)= 0.01180912 Iteration 3 RMS(Cart)= 0.00347901 RMS(Int)= 0.01174355 Iteration 4 RMS(Cart)= 0.00015310 RMS(Int)= 0.01174349 Iteration 5 RMS(Cart)= 0.00000899 RMS(Int)= 0.01174349 Iteration 6 RMS(Cart)= 0.00000047 RMS(Int)= 0.01174349 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52124 0.00145 0.00000 -0.00132 -0.00132 2.51992 R2 2.04471 0.00291 0.00003 0.00869 0.00872 2.05344 R3 2.05446 0.00113 0.00001 0.00291 0.00292 2.05738 R4 2.04731 0.00449 0.00004 0.01215 0.01220 2.05951 R5 2.82293 -0.00419 -0.00017 0.01728 0.01711 2.84004 R6 2.04129 0.00602 0.00002 0.02307 0.02309 2.06438 R7 2.07695 -0.01319 -0.00030 -0.03148 -0.03178 2.04517 R8 3.85107 -0.00382 -0.00029 0.09644 0.09615 3.94722 R9 2.53196 -0.00436 -0.00006 -0.01975 -0.01981 2.51216 R10 2.04633 0.00272 0.00003 0.00841 0.00844 2.05477 R11 2.05320 0.00088 0.00001 0.00311 0.00313 2.05633 R12 2.05746 0.00175 0.00002 0.00522 0.00524 2.06270 R13 2.81769 0.00055 -0.00006 0.02780 0.02774 2.84544 R14 2.05685 0.00456 0.00003 0.02055 0.02059 2.07743 R15 2.06234 0.00074 0.00000 0.00342 0.00342 2.06576 A1 2.12395 -0.00019 0.00000 -0.00229 -0.00231 2.12164 A2 2.12371 0.00057 0.00001 0.00657 0.00656 2.13027 A3 2.03529 -0.00037 0.00000 -0.00407 -0.00409 2.03120 A4 2.05640 0.00269 0.00001 0.02183 0.02183 2.07822 A5 2.19771 -0.00190 0.00004 -0.00398 -0.00395 2.19376 A6 2.02836 -0.00078 -0.00005 -0.01752 -0.01759 2.01077 A7 2.00149 0.00051 0.00016 -0.06061 -0.10412 1.89737 A8 2.02620 -0.00927 0.00023 -0.18611 -0.21747 1.80872 A9 2.05822 -0.00286 -0.00010 -0.06848 -0.12170 1.93653 A10 0.97904 -0.05027 -0.00018 -0.20047 -0.20065 0.77839 A11 2.12697 -0.00028 -0.00001 -0.00182 -0.00186 2.12511 A12 2.12034 0.00042 0.00001 0.00391 0.00389 2.12422 A13 2.03499 -0.00010 0.00000 -0.00147 -0.00151 2.03348 A14 2.05272 0.00166 0.00002 0.01352 0.01335 2.06607 A15 2.17689 0.00203 0.00005 0.01601 0.01586 2.19274 A16 2.04862 -0.00354 -0.00008 -0.02604 -0.02635 2.02227 A17 2.44332 0.00462 0.00015 0.07548 0.07641 2.51973 A18 1.78887 -0.00207 -0.00014 0.00115 0.00143 1.79030 A19 1.27525 0.00736 -0.00006 0.09754 0.09738 1.37263 A20 1.93671 -0.00109 0.00000 -0.05525 -0.05790 1.87881 A21 1.97874 -0.00742 -0.00001 -0.07102 -0.07553 1.90321 A22 1.91494 -0.00066 0.00007 -0.03582 -0.04169 1.87325 D1 0.00051 0.00057 -0.00002 0.01727 0.01730 0.01781 D2 -3.09856 0.00012 -0.00003 0.00793 0.00785 -3.09070 D3 -3.11660 -0.00017 0.00000 0.00677 0.00682 -3.10978 D4 0.06752 -0.00062 -0.00001 -0.00258 -0.00263 0.06489 D5 -2.81410 0.01087 -0.00025 0.29422 0.27545 -2.53866 D6 -0.31780 -0.00667 0.00022 -0.17865 -0.16001 -0.47781 D7 0.36941 0.01035 -0.00026 0.28416 0.26547 0.63488 D8 2.86572 -0.00719 0.00021 -0.18871 -0.16998 2.69574 D9 2.00706 0.00728 -0.00012 0.19168 0.16855 2.17562 D10 -1.80141 -0.00968 0.00044 -0.29614 -0.27268 -2.07409 D11 -0.88009 0.00082 -0.00007 0.13039 0.13230 -0.74779 D12 1.67713 0.00289 -0.00009 0.15056 0.15146 1.82860 D13 -2.73709 0.00373 0.00002 0.12599 0.12304 -2.61405 D14 0.04026 -0.00070 0.00001 -0.01520 -0.01544 0.02482 D15 3.07188 0.00078 -0.00001 0.02163 0.02186 3.09374 D16 3.13513 0.00037 -0.00001 0.00117 0.00092 3.13604 D17 -0.11644 0.00186 -0.00003 0.03800 0.03822 -0.07822 D18 -1.17550 -0.00260 0.00001 -0.06033 -0.05955 -1.23505 D19 2.58089 -0.00479 0.00006 -0.09698 -0.09372 2.48717 D20 0.41666 0.00253 -0.00004 0.04708 0.04355 0.46021 D21 1.85635 -0.00082 0.00000 -0.02131 -0.02087 1.83548 D22 -0.67044 -0.00301 0.00004 -0.05796 -0.05504 -0.72548 D23 -2.83467 0.00431 -0.00005 0.08610 0.08223 -2.75243 Item Value Threshold Converged? Maximum Force 0.050267 0.000450 NO RMS Force 0.007828 0.000300 NO Maximum Displacement 0.639137 0.001800 NO RMS Displacement 0.215295 0.001200 NO Predicted change in Energy=-2.065866D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.110389 -0.533109 0.683498 2 6 0 0.268530 0.378053 0.194382 3 1 0 1.391121 -0.542606 1.733197 4 1 0 1.563197 -1.297914 0.054729 5 1 0 -0.133303 1.140138 0.861853 6 6 0 -0.229783 0.440534 -1.222106 7 1 0 -0.351222 1.488688 -1.504972 8 1 0 0.563621 -0.024841 -1.792384 9 6 0 -2.804178 -1.366900 0.320201 10 6 0 -2.617750 -0.403251 -0.576384 11 1 0 -3.618264 -1.329218 1.040024 12 1 0 -2.166578 -2.248058 0.353737 13 1 0 -3.292936 0.454316 -0.564259 14 6 0 -1.489831 -0.337314 -1.571725 15 1 0 -1.895860 0.068851 -2.509113 16 1 0 -1.139123 -1.351286 -1.781122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333483 0.000000 3 H 1.086632 2.115603 0.000000 4 H 1.088720 2.122388 1.848609 0.000000 5 H 2.092447 1.089845 2.432023 3.077931 0.000000 6 C 2.524949 1.502883 3.511084 2.804868 2.200373 7 H 3.318640 2.122594 4.200911 3.723280 2.402257 8 H 2.585978 2.048570 3.658217 2.455950 2.981250 9 C 4.018834 3.535848 4.502949 4.375979 3.702998 10 C 3.937408 3.087900 4.628674 4.321926 3.259302 11 H 4.808436 4.328632 5.117927 5.274403 4.274859 12 H 3.713261 3.584914 4.179557 3.860492 3.984001 13 H 4.682005 3.642168 5.311548 5.199565 3.533755 14 C 3.447536 2.592820 4.389138 3.590137 3.153622 15 H 4.426359 3.476934 5.401418 4.517345 3.951920 16 H 3.435705 2.979046 4.405285 3.267374 3.768845 6 7 8 9 10 6 C 0.000000 7 H 1.092423 0.000000 8 H 1.082257 1.791734 0.000000 9 C 3.503289 4.183614 4.195975 0.000000 10 C 2.613678 3.094973 3.426802 1.329376 0.000000 11 H 4.441966 5.009108 5.216522 1.087337 2.114526 12 H 3.669194 4.551219 4.123411 1.088163 2.114710 13 H 3.133027 3.257076 4.075649 2.082782 1.091533 14 C 1.521513 2.152945 2.088779 2.523279 1.505740 15 H 2.137837 2.325971 2.563499 3.300219 2.116471 16 H 2.085669 2.960152 2.158454 2.681084 2.129907 11 12 13 14 15 11 H 0.000000 12 H 1.850040 0.000000 13 H 2.420859 3.068261 0.000000 14 C 3.512169 2.795771 2.211979 0.000000 15 H 4.185409 3.692868 2.425461 1.099330 0.000000 16 H 3.755729 2.533277 3.062657 1.093153 1.766186 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 2.107191 -0.947919 -0.254105 2 6 0 1.411899 -0.121301 0.527847 3 1 0 2.542683 -1.865176 0.132876 4 1 0 2.280874 -0.737026 -1.307989 5 1 0 1.292931 -0.365471 1.583304 6 6 0 0.719623 1.135043 0.079504 7 1 0 0.780808 1.874198 0.881560 8 1 0 1.294723 1.449775 -0.781591 9 6 0 -1.901930 -1.181791 -0.101535 10 6 0 -1.659514 0.070399 0.273291 11 1 0 -2.564280 -1.831046 0.465970 12 1 0 -1.469589 -1.601453 -1.007661 13 1 0 -2.125855 0.437179 1.189501 14 6 0 -0.716352 1.024005 -0.411056 15 1 0 -1.170301 2.024608 -0.375696 16 1 0 -0.627491 0.743791 -1.463942 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3554256 2.3529081 1.8481897 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 218.8885752398 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=19758684. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.600666936 A.U. after 14 cycles Convg = 0.4203D-08 -V/T = 2.0098 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 0.001364838 0.001736063 -0.000586666 2 6 -0.009226149 0.000511987 0.007914486 3 1 0.001087036 0.000485268 -0.000259301 4 1 -0.000902589 -0.000868857 -0.000202058 5 1 -0.000669744 -0.001800030 0.003125707 6 6 0.014347602 0.008736079 0.010539888 7 1 0.003627291 0.002581876 -0.003023376 8 1 0.006118243 0.005188816 -0.014878479 9 6 -0.002047541 -0.005712937 0.000827850 10 6 0.003632022 0.011491593 0.003337825 11 1 -0.000128040 -0.000342791 -0.000462919 12 1 0.000647421 0.000451970 0.000822033 13 1 -0.000238845 0.000389178 0.000212782 14 6 -0.015016459 -0.015631422 -0.004878469 15 1 0.002878297 -0.002328049 -0.001646353 16 1 -0.005473384 -0.004888744 -0.000842951 ------------------------------------------------------------------- Cartesian Forces: Max 0.015631422 RMS 0.005841970 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.027955366 RMS 0.005980278 Search for a local minimum. Step number 14 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 14 DE= -1.39D-02 DEPred=-2.07D-02 R= 6.74D-01 SS= 1.41D+00 RLast= 7.35D-01 DXNew= 6.0000D-01 2.2057D+00 Trust test= 6.74D-01 RLast= 7.35D-01 DXMaxT set to 6.00D-01 ITU= 1 0 -1 1 0 1 0 -1 0 0 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00464 0.01959 0.02098 0.02223 0.02238 Eigenvalues --- 0.02241 0.02242 0.02261 0.02580 0.03832 Eigenvalues --- 0.04911 0.07236 0.07860 0.09149 0.11726 Eigenvalues --- 0.14365 0.15659 0.15990 0.15999 0.15999 Eigenvalues --- 0.16011 0.16260 0.16380 0.16921 0.21803 Eigenvalues --- 0.22581 0.33410 0.36457 0.36531 0.36598 Eigenvalues --- 0.36736 0.36767 0.36833 0.36936 0.36945 Eigenvalues --- 0.37142 0.41971 0.46706 0.47777 0.48652 Eigenvalues --- 0.52651 1.15142 RFO step: Lambda=-9.24287458D-03 EMin= 4.63590368D-03 Quartic linear search produced a step of -0.14042. Iteration 1 RMS(Cart)= 0.14121789 RMS(Int)= 0.00922225 Iteration 2 RMS(Cart)= 0.01821855 RMS(Int)= 0.00169404 Iteration 3 RMS(Cart)= 0.00022595 RMS(Int)= 0.00168795 Iteration 4 RMS(Cart)= 0.00000055 RMS(Int)= 0.00168795 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51992 -0.00032 0.00019 0.00440 0.00459 2.52450 R2 2.05344 0.00002 -0.00122 0.00352 0.00229 2.05573 R3 2.05738 0.00036 -0.00041 0.00002 -0.00039 2.05699 R4 2.05951 0.00090 -0.00171 0.00690 0.00519 2.06469 R5 2.84004 0.00664 -0.00240 0.00883 0.00643 2.84647 R6 2.06438 0.00286 -0.00324 0.01390 0.01066 2.07504 R7 2.04517 0.00705 0.00446 -0.01967 -0.01520 2.02997 R8 3.94722 0.01769 -0.01350 0.10504 0.09153 4.03875 R9 2.51216 0.00508 0.00278 0.00600 0.00878 2.52093 R10 2.05477 -0.00022 -0.00118 0.00273 0.00154 2.05631 R11 2.05633 0.00004 -0.00044 0.00022 -0.00022 2.05611 R12 2.06270 0.00046 -0.00074 0.00214 0.00140 2.06410 R13 2.84544 0.00146 -0.00390 0.00037 -0.00353 2.84191 R14 2.07743 -0.00052 -0.00289 0.00717 0.00428 2.08171 R15 2.06576 0.00294 -0.00048 0.00517 0.00469 2.07045 A1 2.12164 0.00060 0.00032 0.00176 0.00202 2.12366 A2 2.13027 -0.00059 -0.00092 0.00124 0.00025 2.13052 A3 2.03120 -0.00001 0.00057 -0.00324 -0.00274 2.02846 A4 2.07822 -0.00109 -0.00307 0.00260 -0.00065 2.07757 A5 2.19376 -0.00336 0.00055 -0.00832 -0.00795 2.18581 A6 2.01077 0.00446 0.00247 0.00674 0.00902 2.01979 A7 1.89737 0.00087 0.01462 0.00259 0.02465 1.92202 A8 1.80872 0.02031 0.03054 0.07892 0.11366 1.92239 A9 1.93653 -0.00764 0.01709 -0.09021 -0.06735 1.86918 A10 0.77839 0.02796 0.02818 -0.02298 0.00520 0.78359 A11 2.12511 0.00003 0.00026 -0.00077 -0.00051 2.12460 A12 2.12422 0.00013 -0.00055 0.00358 0.00303 2.12726 A13 2.03348 -0.00015 0.00021 -0.00283 -0.00262 2.03086 A14 2.06607 0.00073 -0.00188 0.01202 0.00977 2.07584 A15 2.19274 -0.00165 -0.00223 0.00356 0.00096 2.19370 A16 2.02227 0.00099 0.00370 -0.01207 -0.00875 2.01353 A17 2.51973 -0.00860 -0.01073 0.05702 0.04610 2.56583 A18 1.79030 0.00053 -0.00020 -0.05831 -0.05827 1.73203 A19 1.37263 0.00847 -0.01367 0.07089 0.05581 1.42844 A20 1.87881 0.00594 0.00813 -0.00949 -0.00077 1.87804 A21 1.90321 -0.00386 0.01061 -0.03226 -0.02293 1.88028 A22 1.87325 -0.00232 0.00585 -0.02280 -0.01566 1.85758 D1 0.01781 -0.00074 -0.00243 -0.01127 -0.01375 0.00407 D2 -3.09070 -0.00133 -0.00110 -0.05100 -0.05205 3.14043 D3 -3.10978 -0.00074 -0.00096 0.01004 0.00903 -3.10075 D4 0.06489 -0.00133 0.00037 -0.02969 -0.02928 0.03561 D5 -2.53866 0.00087 -0.03868 0.13327 0.09577 -2.44289 D6 -0.47781 0.00291 0.02247 0.07123 0.09262 -0.38518 D7 0.63488 0.00039 -0.03728 0.09495 0.05874 0.69363 D8 2.69574 0.00243 0.02387 0.03290 0.05560 2.75134 D9 2.17562 -0.01074 -0.02367 -0.13000 -0.14863 2.02698 D10 -2.07409 -0.00211 0.03829 -0.12533 -0.09207 -2.16616 D11 -0.74779 0.00438 -0.01858 0.25590 0.23798 -0.50981 D12 1.82860 0.00205 -0.02127 0.20298 0.18223 2.01083 D13 -2.61405 0.00106 -0.01728 0.20041 0.18195 -2.43210 D14 0.02482 -0.00016 0.00217 -0.01437 -0.01232 0.01250 D15 3.09374 0.00110 -0.00307 0.04594 0.04300 3.13674 D16 3.13604 0.00036 -0.00013 -0.01572 -0.01597 3.12007 D17 -0.07822 0.00162 -0.00537 0.04459 0.03935 -0.03887 D18 -1.23505 -0.00419 0.00836 -0.12428 -0.11599 -1.35104 D19 2.48717 -0.00061 0.01316 -0.06298 -0.05002 2.43715 D20 0.46021 0.00094 -0.00612 -0.01404 -0.01964 0.44058 D21 1.83548 -0.00296 0.00293 -0.06444 -0.06174 1.77374 D22 -0.72548 0.00061 0.00773 -0.00314 0.00423 -0.72125 D23 -2.75243 0.00216 -0.01155 0.04581 0.03461 -2.71782 Item Value Threshold Converged? Maximum Force 0.027955 0.000450 NO RMS Force 0.005980 0.000300 NO Maximum Displacement 0.355952 0.001800 NO RMS Displacement 0.149973 0.001200 NO Predicted change in Energy=-5.826698D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.062200 -0.602173 0.626527 2 6 0 0.183902 0.303124 0.186428 3 1 0 1.288044 -0.711454 1.685043 4 1 0 1.616212 -1.247694 -0.052613 5 1 0 -0.316378 0.951777 0.909421 6 6 0 -0.187454 0.523809 -1.256586 7 1 0 -0.290626 1.597902 -1.460115 8 1 0 0.589669 0.153824 -1.899332 9 6 0 -2.764993 -1.286624 0.392736 10 6 0 -2.601845 -0.387880 -0.579505 11 1 0 -3.617421 -1.250714 1.068127 12 1 0 -2.070993 -2.112573 0.534219 13 1 0 -3.339078 0.410399 -0.690430 14 6 0 -1.458866 -0.349559 -1.556111 15 1 0 -1.872713 -0.089309 -2.543285 16 1 0 -1.061627 -1.366769 -1.644966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335910 0.000000 3 H 1.087844 2.119987 0.000000 4 H 1.088512 2.124544 1.847890 0.000000 5 H 2.096488 1.092589 2.437641 3.081896 0.000000 6 C 2.524992 1.506286 3.515132 2.800176 2.211643 7 H 3.320322 2.147727 4.209198 3.703311 2.456184 8 H 2.678578 2.130101 3.752889 2.535432 3.057244 9 C 3.894937 3.356463 4.292783 4.403953 3.357546 10 C 3.863374 2.970611 4.512662 4.336923 3.038905 11 H 4.744941 4.200222 4.973426 5.352287 3.971529 12 H 3.479472 3.322815 3.817153 3.832475 3.551012 13 H 4.704351 3.632048 5.320872 5.264121 3.462561 14 C 3.344173 2.482162 4.263985 3.538821 3.012906 15 H 4.350224 3.440204 5.315657 4.440484 3.927749 16 H 3.202331 2.773786 4.127875 3.117785 3.529298 6 7 8 9 10 6 C 0.000000 7 H 1.098064 0.000000 8 H 1.074212 1.747338 0.000000 9 C 3.555508 4.228006 4.310710 0.000000 10 C 2.668127 3.171835 3.495876 1.334020 0.000000 11 H 4.507538 5.057092 5.336492 1.088153 2.119096 12 H 3.702055 4.573259 4.258855 1.088047 2.120554 13 H 3.204079 3.360898 4.118534 2.093492 1.092275 14 C 1.571298 2.273016 2.137216 2.526274 1.503872 15 H 2.207171 2.554004 2.556778 3.293925 2.115941 16 H 2.118798 3.068858 2.259133 2.657086 2.113221 11 12 13 14 15 11 H 0.000000 12 H 1.849134 0.000000 13 H 2.435015 3.077855 0.000000 14 C 3.515404 2.802213 2.205025 0.000000 15 H 4.175543 3.688352 2.415160 1.101595 0.000000 16 H 3.729132 2.514735 3.042408 1.095632 1.759756 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 2.020392 -0.991455 -0.257441 2 6 0 1.290237 -0.193967 0.527124 3 1 0 2.343729 -1.976493 0.072041 4 1 0 2.353607 -0.681677 -1.246311 5 1 0 1.015119 -0.540372 1.526155 6 6 0 0.801658 1.181258 0.154373 7 1 0 0.887048 1.858508 1.014480 8 1 0 1.410218 1.589822 -0.630905 9 6 0 -1.867114 -1.156121 -0.082169 10 6 0 -1.647319 0.124362 0.220590 11 1 0 -2.610409 -1.749695 0.446280 12 1 0 -1.336100 -1.654911 -0.890301 13 1 0 -2.222227 0.582636 1.028384 14 6 0 -0.642149 1.023274 -0.445158 15 1 0 -1.110625 2.012526 -0.569350 16 1 0 -0.464590 0.635540 -1.454388 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2375131 2.4845481 1.9050089 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 219.6255178611 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=19758677. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.602544467 A.U. after 13 cycles Convg = 0.3463D-08 -V/T = 2.0102 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 0.000440792 0.003875353 0.000368312 2 6 0.010709526 0.006161488 0.003055451 3 1 -0.001001752 -0.000778938 -0.000501456 4 1 -0.000569839 -0.000389862 -0.000566790 5 1 -0.000622816 -0.003336145 -0.000590060 6 6 -0.016528205 -0.003946050 0.018029513 7 1 -0.006663428 -0.001827007 -0.000440460 8 1 0.010926598 -0.003622364 -0.009274016 9 6 -0.002142531 -0.002131941 -0.001675336 10 6 0.001019320 0.010214598 0.003714282 11 1 0.000341557 0.000131239 -0.000719592 12 1 0.000709956 0.001005449 0.000385417 13 1 0.000026832 0.000053411 0.002043293 14 6 0.001073939 -0.004253881 -0.013064583 15 1 0.003382754 0.000496152 -0.000030767 16 1 -0.001102703 -0.001651501 -0.000733208 ------------------------------------------------------------------- Cartesian Forces: Max 0.018029513 RMS 0.005431100 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.021790380 RMS 0.005288507 Search for a local minimum. Step number 15 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 14 15 DE= -1.88D-03 DEPred=-5.83D-03 R= 3.22D-01 Trust test= 3.22D-01 RLast= 4.94D-01 DXMaxT set to 6.00D-01 ITU= 0 1 0 -1 1 0 1 0 -1 0 0 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00601 0.01948 0.02018 0.02225 0.02240 Eigenvalues --- 0.02242 0.02255 0.02333 0.02557 0.03526 Eigenvalues --- 0.04832 0.07279 0.08620 0.09366 0.12458 Eigenvalues --- 0.14366 0.15423 0.15980 0.15999 0.16000 Eigenvalues --- 0.16010 0.16036 0.16368 0.21697 0.22488 Eigenvalues --- 0.25205 0.32274 0.36408 0.36531 0.36660 Eigenvalues --- 0.36736 0.36800 0.36812 0.36943 0.36960 Eigenvalues --- 0.37160 0.42298 0.47090 0.47935 0.49308 Eigenvalues --- 0.52626 1.11986 RFO step: Lambda=-5.62452049D-03 EMin= 6.00834218D-03 Quartic linear search produced a step of -0.38112. Iteration 1 RMS(Cart)= 0.09174772 RMS(Int)= 0.00366198 Iteration 2 RMS(Cart)= 0.00513611 RMS(Int)= 0.00096996 Iteration 3 RMS(Cart)= 0.00001952 RMS(Int)= 0.00096989 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00096989 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52450 -0.00281 -0.00175 -0.00735 -0.00910 2.51540 R2 2.05573 -0.00062 -0.00087 -0.00097 -0.00185 2.05388 R3 2.05699 0.00030 0.00015 0.00235 0.00250 2.05949 R4 2.06469 -0.00209 -0.00198 -0.00154 -0.00351 2.06118 R5 2.84647 0.00308 -0.00245 0.02038 0.01793 2.86440 R6 2.07504 -0.00108 -0.00406 0.00186 -0.00220 2.07284 R7 2.02997 0.02179 0.00579 0.05581 0.06161 2.09157 R8 4.03875 -0.00570 -0.03488 0.04561 0.01073 4.04948 R9 2.52093 -0.00065 -0.00334 0.00679 0.00344 2.52438 R10 2.05631 -0.00071 -0.00059 -0.00170 -0.00229 2.05402 R11 2.05611 -0.00026 0.00008 -0.00021 -0.00012 2.05599 R12 2.06410 -0.00019 -0.00053 0.00050 -0.00003 2.06407 R13 2.84191 0.00224 0.00135 0.01144 0.01278 2.85469 R14 2.08171 -0.00113 -0.00163 -0.00379 -0.00542 2.07629 R15 2.07045 0.00119 -0.00179 0.00809 0.00631 2.07675 A1 2.12366 0.00043 -0.00077 0.00540 0.00419 2.12784 A2 2.13052 -0.00074 -0.00010 -0.00592 -0.00645 2.12407 A3 2.02846 0.00036 0.00104 0.00201 0.00261 2.03107 A4 2.07757 -0.00039 0.00025 -0.00655 -0.00654 2.07103 A5 2.18581 -0.00076 0.00303 -0.02084 -0.01806 2.16775 A6 2.01979 0.00115 -0.00344 0.02754 0.02384 2.04363 A7 1.92202 -0.00274 -0.00939 0.00405 -0.00567 1.91635 A8 1.92239 -0.01524 -0.04332 0.03512 -0.00806 1.91433 A9 1.86918 0.00973 0.02567 0.01538 0.04179 1.91097 A10 0.78359 -0.00349 -0.00198 0.00427 0.00229 0.78588 A11 2.12460 -0.00016 0.00019 0.00029 0.00007 2.12467 A12 2.12726 -0.00033 -0.00116 -0.00056 -0.00213 2.12513 A13 2.03086 0.00051 0.00100 0.00175 0.00234 2.03320 A14 2.07584 -0.00092 -0.00372 -0.00008 -0.00372 2.07212 A15 2.19370 -0.00134 -0.00037 -0.01168 -0.01196 2.18175 A16 2.01353 0.00226 0.00333 0.01236 0.01578 2.02931 A17 2.56583 -0.00918 -0.01757 -0.08559 -0.10351 2.46232 A18 1.73203 0.00014 0.02221 0.00266 0.02265 1.75468 A19 1.42844 0.00414 -0.02127 0.07658 0.05898 1.48742 A20 1.87804 0.00596 0.00029 0.03585 0.03375 1.91180 A21 1.88028 0.00092 0.00874 0.00800 0.02060 1.90088 A22 1.85758 -0.00129 0.00597 -0.01935 -0.01442 1.84316 D1 0.00407 0.00046 0.00524 -0.01061 -0.00518 -0.00111 D2 3.14043 0.00166 0.01984 0.02398 0.04361 -3.09914 D3 -3.10075 -0.00116 -0.00344 -0.06101 -0.06424 3.11819 D4 0.03561 0.00004 0.01116 -0.02641 -0.01545 0.02016 D5 -2.44289 0.00043 -0.03650 0.01583 -0.02038 -2.46327 D6 -0.38518 0.00142 -0.03530 0.05854 0.02255 -0.36264 D7 0.69363 0.00159 -0.02239 0.04932 0.02763 0.72125 D8 2.75134 0.00258 -0.02119 0.09204 0.07056 2.82189 D9 2.02698 0.01970 0.05665 0.03894 0.09482 2.12181 D10 -2.16616 0.01362 0.03509 0.07283 0.10868 -2.05748 D11 -0.50981 0.00388 -0.09070 0.10907 0.01625 -0.49356 D12 2.01083 0.00014 -0.06945 0.01775 -0.05192 1.95891 D13 -2.43210 -0.00065 -0.06935 0.00766 -0.05935 -2.49146 D14 0.01250 -0.00010 0.00470 -0.01996 -0.01514 -0.00264 D15 3.13674 0.00045 -0.01639 0.02412 0.00761 -3.13883 D16 3.12007 0.00076 0.00609 0.03416 0.04036 -3.12275 D17 -0.03887 0.00131 -0.01500 0.07824 0.06311 0.02424 D18 -1.35104 -0.00404 0.04421 -0.12532 -0.08049 -1.43153 D19 2.43715 0.00132 0.01906 -0.02070 -0.00183 2.43533 D20 0.44058 -0.00060 0.00748 -0.01995 -0.01315 0.42743 D21 1.77374 -0.00353 0.02353 -0.08273 -0.05840 1.71534 D22 -0.72125 0.00182 -0.00161 0.02189 0.02026 -0.70099 D23 -2.71782 -0.00009 -0.01319 0.02265 0.00894 -2.70889 Item Value Threshold Converged? Maximum Force 0.021790 0.000450 NO RMS Force 0.005289 0.000300 NO Maximum Displacement 0.257508 0.001800 NO RMS Displacement 0.092644 0.001200 NO Predicted change in Energy=-4.184967D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.104327 -0.542379 0.665546 2 6 0 0.177845 0.305772 0.224999 3 1 0 1.326940 -0.651331 1.723777 4 1 0 1.666819 -1.180553 -0.015689 5 1 0 -0.370981 0.905154 0.952477 6 6 0 -0.211270 0.461304 -1.231698 7 1 0 -0.389829 1.519735 -1.457595 8 1 0 0.601570 0.077848 -1.877678 9 6 0 -2.756806 -1.286799 0.362005 10 6 0 -2.564947 -0.353823 -0.574596 11 1 0 -3.562181 -1.210956 1.087994 12 1 0 -2.103436 -2.152226 0.450573 13 1 0 -3.240490 0.503848 -0.607308 14 6 0 -1.474465 -0.386271 -1.619497 15 1 0 -1.878039 -0.044346 -2.582520 16 1 0 -1.167023 -1.428891 -1.781233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.331094 0.000000 3 H 1.086867 2.117262 0.000000 4 H 1.089837 2.117578 1.849685 0.000000 5 H 2.086675 1.090730 2.429091 3.072482 0.000000 6 C 2.517481 1.515773 3.512674 2.775174 2.234532 7 H 3.315500 2.151065 4.216864 3.687879 2.487270 8 H 2.665602 2.157022 3.745442 2.487033 3.104846 9 C 3.943938 3.341740 4.351463 4.440991 3.293247 10 C 3.877766 2.932119 4.529659 4.347839 2.954735 11 H 4.733049 4.127107 4.961945 5.344294 3.831454 12 H 3.595492 3.361083 3.954897 3.921272 3.549772 13 H 4.646739 3.523774 5.256407 5.221964 3.290602 14 C 3.449052 2.571229 4.369853 3.615350 3.082290 15 H 4.437620 3.497343 5.402269 4.521682 3.958406 16 H 3.454224 2.973667 4.371447 3.348057 3.681660 6 7 8 9 10 6 C 0.000000 7 H 1.096900 0.000000 8 H 1.106814 1.799550 0.000000 9 C 3.474983 4.097579 4.261119 0.000000 10 C 2.576045 3.003505 3.451259 1.335843 0.000000 11 H 4.405228 4.899032 5.271912 1.086942 2.119755 12 H 3.638800 4.478934 4.208449 1.087980 2.120901 13 H 3.093194 3.143451 4.068998 2.092829 1.092258 14 C 1.569852 2.198979 2.142892 2.526203 1.510636 15 H 2.204205 2.434456 2.580735 3.314536 2.144616 16 H 2.188216 3.066458 2.325400 2.672278 2.136805 11 12 13 14 15 11 H 0.000000 12 H 1.849387 0.000000 13 H 2.432712 3.076806 0.000000 14 C 3.516984 2.792740 2.221640 0.000000 15 H 4.203569 3.700489 2.461352 1.098725 0.000000 16 H 3.743894 2.526073 3.068036 1.098969 1.750591 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 2.113019 -0.891451 -0.264562 2 6 0 1.300163 -0.192832 0.524746 3 1 0 2.480787 -1.875045 0.015740 4 1 0 2.429417 -0.515430 -1.237313 5 1 0 0.997363 -0.626250 1.478766 6 6 0 0.714809 1.157843 0.163354 7 1 0 0.700636 1.805491 1.048532 8 1 0 1.326664 1.629260 -0.629386 9 6 0 -1.816213 -1.204826 -0.131983 10 6 0 -1.610174 0.053401 0.266626 11 1 0 -2.464674 -1.880435 0.419825 12 1 0 -1.328512 -1.613056 -1.014705 13 1 0 -2.111713 0.406518 1.170393 14 6 0 -0.729242 1.054174 -0.443607 15 1 0 -1.213849 2.040230 -0.436802 16 1 0 -0.650288 0.770873 -1.502494 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2456766 2.4652742 1.9070825 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 219.3358290585 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=19758531. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.605635038 A.U. after 13 cycles Convg = 0.3942D-08 -V/T = 2.0105 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 0.002659633 -0.002408920 0.000632678 2 6 -0.000533090 0.000522459 -0.005170242 3 1 0.000423582 0.000325351 0.000031527 4 1 0.000330341 0.000888872 0.000395908 5 1 -0.000342142 -0.000244312 -0.001999703 6 6 -0.000213619 -0.010375989 -0.001629956 7 1 0.001198703 -0.000401414 -0.001510243 8 1 -0.001912175 0.008490882 0.003749676 9 6 0.000122681 0.001956978 -0.001381398 10 6 -0.003999288 -0.001572707 -0.002770941 11 1 0.000187553 0.000344791 0.000373074 12 1 -0.000694997 -0.000444116 -0.001011358 13 1 0.000804013 0.000204445 0.000701482 14 6 -0.001664405 -0.001065928 0.006063104 15 1 0.002008429 0.002162660 0.000516788 16 1 0.001624782 0.001616949 0.003009603 ------------------------------------------------------------------- Cartesian Forces: Max 0.010375989 RMS 0.002697107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.015301780 RMS 0.003484665 Search for a local minimum. Step number 16 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 14 15 16 DE= -3.09D-03 DEPred=-4.18D-03 R= 7.38D-01 SS= 1.41D+00 RLast= 2.85D-01 DXNew= 1.0091D+00 8.5402D-01 Trust test= 7.38D-01 RLast= 2.85D-01 DXMaxT set to 8.54D-01 ITU= 1 0 1 0 -1 1 0 1 0 -1 0 0 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00482 0.01806 0.02072 0.02215 0.02241 Eigenvalues --- 0.02245 0.02252 0.02389 0.02560 0.03553 Eigenvalues --- 0.05191 0.07335 0.08350 0.10273 0.13748 Eigenvalues --- 0.14138 0.15277 0.15947 0.15998 0.16000 Eigenvalues --- 0.16012 0.16021 0.16350 0.21681 0.22578 Eigenvalues --- 0.25993 0.36040 0.36520 0.36636 0.36732 Eigenvalues --- 0.36762 0.36795 0.36848 0.36944 0.37119 Eigenvalues --- 0.40815 0.43600 0.47727 0.48326 0.51459 Eigenvalues --- 0.56132 1.17090 RFO step: Lambda=-2.99866266D-03 EMin= 4.82268478D-03 Quartic linear search produced a step of -0.18779. Iteration 1 RMS(Cart)= 0.16621195 RMS(Int)= 0.01222502 Iteration 2 RMS(Cart)= 0.03346045 RMS(Int)= 0.00067838 Iteration 3 RMS(Cart)= 0.00056448 RMS(Int)= 0.00058074 Iteration 4 RMS(Cart)= 0.00000083 RMS(Int)= 0.00058074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51540 0.00349 0.00171 0.00378 0.00549 2.52089 R2 2.05388 0.00009 0.00035 -0.00010 0.00025 2.05413 R3 2.05949 -0.00060 -0.00047 -0.00085 -0.00132 2.05817 R4 2.06118 -0.00130 0.00066 -0.00289 -0.00223 2.05896 R5 2.86440 -0.00512 -0.00337 0.00165 -0.00172 2.86268 R6 2.07284 -0.00027 0.00041 0.00292 0.00333 2.07617 R7 2.09157 -0.01203 -0.01157 0.00026 -0.01131 2.08027 R8 4.04948 0.00153 -0.00201 0.02585 0.02383 4.07331 R9 2.52438 -0.00266 -0.00065 0.00227 0.00162 2.52600 R10 2.05402 0.00013 0.00043 -0.00059 -0.00016 2.05387 R11 2.05599 -0.00015 0.00002 -0.00117 -0.00114 2.05484 R12 2.06407 -0.00036 0.00001 -0.00080 -0.00079 2.06328 R13 2.85469 -0.00024 -0.00240 0.00671 0.00431 2.85900 R14 2.07629 -0.00052 0.00102 -0.00005 0.00097 2.07726 R15 2.07675 -0.00152 -0.00118 0.00106 -0.00013 2.07663 A1 2.12784 0.00000 -0.00079 0.00234 0.00164 2.12948 A2 2.12407 0.00015 0.00121 -0.00182 -0.00053 2.12354 A3 2.03107 -0.00012 -0.00049 -0.00061 -0.00102 2.03006 A4 2.07103 0.00098 0.00123 0.00576 0.00704 2.07807 A5 2.16775 0.00134 0.00339 -0.00774 -0.00430 2.16346 A6 2.04363 -0.00230 -0.00448 0.00194 -0.00249 2.04115 A7 1.91635 0.00139 0.00106 0.01442 0.01544 1.93179 A8 1.91433 -0.00737 0.00151 -0.02677 -0.02525 1.88908 A9 1.91097 0.00111 -0.00785 0.00288 -0.00490 1.90607 A10 0.78588 -0.01530 -0.00043 -0.01911 -0.01954 0.76634 A11 2.12467 0.00005 -0.00001 -0.00078 -0.00073 2.12394 A12 2.12513 -0.00029 0.00040 -0.00056 -0.00010 2.12503 A13 2.03320 0.00025 -0.00044 0.00093 0.00055 2.03375 A14 2.07212 -0.00039 0.00070 0.00214 0.00273 2.07485 A15 2.18175 0.00063 0.00225 -0.00045 0.00169 2.18344 A16 2.02931 -0.00024 -0.00296 -0.00183 -0.00490 2.02441 A17 2.46232 0.01042 0.01944 0.03624 0.05540 2.51773 A18 1.75468 -0.00683 -0.00425 -0.07107 -0.07428 1.68040 A19 1.48742 -0.00283 -0.01108 0.05135 0.03799 1.52541 A20 1.91180 -0.00234 -0.00634 0.00105 -0.00421 1.90759 A21 1.90088 -0.00095 -0.00387 -0.00919 -0.01562 1.88526 A22 1.84316 0.00235 0.00271 0.00568 0.00911 1.85227 D1 -0.00111 -0.00004 0.00097 -0.00758 -0.00664 -0.00775 D2 -3.09914 -0.00087 -0.00819 -0.00646 -0.01462 -3.11376 D3 3.11819 0.00114 0.01206 -0.01274 -0.00071 3.11749 D4 0.02016 0.00031 0.00290 -0.01162 -0.00869 0.01147 D5 -2.46327 0.00285 0.00383 0.06430 0.06820 -2.39507 D6 -0.36264 0.00047 -0.00423 0.06009 0.05584 -0.30680 D7 0.72125 0.00195 -0.00519 0.06532 0.06015 0.78141 D8 2.82189 -0.00043 -0.01325 0.06111 0.04779 2.86968 D9 2.12181 0.00416 -0.01781 0.01200 -0.00589 2.11591 D10 -2.05748 0.00198 -0.02041 0.01490 -0.00543 -2.06291 D11 -0.49356 0.00157 -0.00305 0.28418 0.28247 -0.21109 D12 1.95891 -0.00018 0.00975 0.19730 0.20749 2.16640 D13 -2.49146 0.00198 0.01115 0.21442 0.22378 -2.26767 D14 -0.00264 -0.00030 0.00284 -0.03088 -0.02808 -0.03072 D15 -3.13883 -0.00060 -0.00143 0.00297 0.00158 -3.13725 D16 -3.12275 -0.00096 -0.00758 -0.00770 -0.01532 -3.13807 D17 0.02424 -0.00126 -0.01185 0.02615 0.01435 0.03859 D18 -1.43153 -0.00196 0.01512 -0.13996 -0.12509 -1.55663 D19 2.43533 0.00031 0.00034 -0.03444 -0.03397 2.40136 D20 0.42743 -0.00068 0.00247 -0.03671 -0.03402 0.39341 D21 1.71534 -0.00224 0.01097 -0.10687 -0.09622 1.61912 D22 -0.70099 0.00003 -0.00380 -0.00135 -0.00509 -0.70608 D23 -2.70889 -0.00097 -0.00168 -0.00362 -0.00514 -2.71403 Item Value Threshold Converged? Maximum Force 0.015302 0.000450 NO RMS Force 0.003485 0.000300 NO Maximum Displacement 0.447193 0.001800 NO RMS Displacement 0.196457 0.001200 NO Predicted change in Energy=-2.032306D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.264518 -0.542491 0.577255 2 6 0 0.218230 0.220014 0.255659 3 1 0 1.548681 -0.724823 1.610487 4 1 0 1.872702 -1.029370 -0.183851 5 1 0 -0.374604 0.668509 1.052229 6 6 0 -0.237572 0.475196 -1.166290 7 1 0 -0.497567 1.533409 -1.306446 8 1 0 0.588090 0.212090 -1.845173 9 6 0 -2.898118 -1.200954 0.355128 10 6 0 -2.647047 -0.344200 -0.639710 11 1 0 -3.775626 -1.099416 0.988320 12 1 0 -2.219476 -2.016616 0.592878 13 1 0 -3.359206 0.459924 -0.835473 14 6 0 -1.455507 -0.415434 -1.569268 15 1 0 -1.784362 -0.209725 -2.597795 16 1 0 -1.085106 -1.450030 -1.568393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334000 0.000000 3 H 1.086997 2.120937 0.000000 4 H 1.089138 2.119294 1.848618 0.000000 5 H 2.092569 1.089552 2.439683 3.075886 0.000000 6 C 2.516329 1.514865 3.513010 2.771671 2.231138 7 H 3.310988 2.162764 4.218441 3.666911 2.515258 8 H 2.625854 2.133157 3.707038 2.439558 3.087077 9 C 4.220244 3.426467 4.645068 4.804234 3.216981 10 C 4.101300 3.054478 4.776232 4.594060 3.008693 11 H 5.087455 4.269493 5.373608 5.769098 3.833614 12 H 3.783055 3.325453 4.111358 4.280640 3.290053 13 H 4.937557 3.747824 5.610144 5.478638 3.537623 14 C 3.467311 2.556472 4.385398 3.656948 3.035710 15 H 4.414447 3.512442 5.392971 4.457920 4.010161 16 H 3.308802 2.795514 4.191425 3.292801 3.443934 6 7 8 9 10 6 C 0.000000 7 H 1.098661 0.000000 8 H 1.100830 1.792976 0.000000 9 C 3.493236 4.000028 4.357943 0.000000 10 C 2.598897 2.930908 3.496958 1.336700 0.000000 11 H 4.431656 4.789926 5.365701 1.086859 2.120029 12 H 3.637546 4.378937 4.335165 1.087375 2.121100 13 H 3.139152 3.092437 4.081920 2.094910 1.091838 14 C 1.561723 2.187399 2.155504 2.530113 1.512918 15 H 2.216051 2.522289 2.524459 3.307981 2.143923 16 H 2.141610 3.052004 2.374623 2.654992 2.127198 11 12 13 14 15 11 H 0.000000 12 H 1.849117 0.000000 13 H 2.435399 3.077731 0.000000 14 C 3.520233 2.796840 2.220085 0.000000 15 H 4.197249 3.692502 2.456490 1.099240 0.000000 16 H 3.728084 2.505775 3.058861 1.098903 1.756981 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 2.267413 -0.802647 -0.260695 2 6 0 1.313217 -0.263699 0.499963 3 1 0 2.667943 -1.794256 -0.066150 4 1 0 2.677511 -0.276688 -1.121745 5 1 0 0.917469 -0.836815 1.337844 6 6 0 0.699357 1.098264 0.248866 7 1 0 0.585115 1.652051 1.190846 8 1 0 1.367952 1.659059 -0.422189 9 6 0 -1.934432 -1.167704 -0.113413 10 6 0 -1.703893 0.109986 0.204591 11 1 0 -2.684844 -1.758719 0.405090 12 1 0 -1.359931 -1.678693 -0.882324 13 1 0 -2.306802 0.575812 0.986651 14 6 0 -0.684985 1.003645 -0.467807 15 1 0 -1.124984 1.997726 -0.630696 16 1 0 -0.479487 0.593451 -1.466356 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6886133 2.2548813 1.8114056 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 218.0657552369 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=19758545. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.607694204 A.U. after 12 cycles Convg = 0.9274D-08 -V/T = 2.0105 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 -0.000037909 -0.000314206 0.000122526 2 6 -0.000516450 0.001251937 -0.003655041 3 1 -0.000085496 0.000178935 0.000023555 4 1 0.000473018 0.000813644 0.000054443 5 1 -0.000297553 -0.000013134 -0.000832308 6 6 -0.003016690 -0.004977680 0.000573733 7 1 0.002451074 -0.000035056 -0.000086311 8 1 -0.002302355 0.005028137 -0.000278688 9 6 0.001020939 0.003614333 -0.001314241 10 6 -0.001346964 -0.000325250 -0.002593344 11 1 -0.000229328 0.000015815 -0.000032863 12 1 -0.000206480 -0.000929200 -0.000877589 13 1 0.000678488 0.000888699 0.001650027 14 6 0.001336736 -0.009227851 0.006740293 15 1 0.003060788 0.003816099 0.000923350 16 1 -0.000981820 0.000214777 -0.000417541 ------------------------------------------------------------------- Cartesian Forces: Max 0.009227851 RMS 0.002399755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008538713 RMS 0.001956569 Search for a local minimum. Step number 17 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 15 16 17 DE= -2.06D-03 DEPred=-2.03D-03 R= 1.01D+00 SS= 1.41D+00 RLast= 4.78D-01 DXNew= 1.4363D+00 1.4326D+00 Trust test= 1.01D+00 RLast= 4.78D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 -1 1 0 1 0 -1 0 0 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00466 0.01720 0.02153 0.02208 0.02242 Eigenvalues --- 0.02247 0.02272 0.02393 0.02619 0.03290 Eigenvalues --- 0.05256 0.07037 0.09262 0.10183 0.13691 Eigenvalues --- 0.14348 0.15633 0.15948 0.15998 0.16004 Eigenvalues --- 0.16011 0.16043 0.16453 0.21710 0.22632 Eigenvalues --- 0.27913 0.36065 0.36510 0.36669 0.36734 Eigenvalues --- 0.36764 0.36811 0.36926 0.36977 0.37112 Eigenvalues --- 0.41538 0.43711 0.46874 0.48456 0.48882 Eigenvalues --- 0.53256 1.13958 RFO step: Lambda=-3.07219459D-03 EMin= 4.65623934D-03 Quartic linear search produced a step of 0.12993. Iteration 1 RMS(Cart)= 0.15259160 RMS(Int)= 0.00919185 Iteration 2 RMS(Cart)= 0.01343541 RMS(Int)= 0.00107302 Iteration 3 RMS(Cart)= 0.00010349 RMS(Int)= 0.00107093 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00107093 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52089 -0.00006 0.00071 -0.00747 -0.00676 2.51414 R2 2.05413 -0.00003 0.00003 0.00216 0.00219 2.05632 R3 2.05817 -0.00013 -0.00017 0.00251 0.00234 2.06051 R4 2.05896 -0.00045 -0.00029 -0.00170 -0.00199 2.05696 R5 2.86268 -0.00449 -0.00022 0.00353 0.00331 2.86599 R6 2.07617 -0.00060 0.00043 0.00378 0.00422 2.08038 R7 2.08027 -0.00233 -0.00147 0.00954 0.00807 2.08833 R8 4.07331 -0.00207 0.00310 0.07213 0.07522 4.14854 R9 2.52600 -0.00350 0.00021 -0.01802 -0.01781 2.50819 R10 2.05387 0.00017 -0.00002 0.00213 0.00211 2.05598 R11 2.05484 0.00038 -0.00015 0.00368 0.00354 2.05838 R12 2.06328 -0.00008 -0.00010 0.00218 0.00208 2.06536 R13 2.85900 -0.00172 0.00056 0.01783 0.01839 2.87739 R14 2.07726 -0.00107 0.00013 -0.00302 -0.00289 2.07437 R15 2.07663 -0.00054 -0.00002 0.00553 0.00552 2.08214 A1 2.12948 -0.00022 0.00021 0.00127 0.00145 2.13093 A2 2.12354 0.00010 -0.00007 -0.00256 -0.00266 2.12088 A3 2.03006 0.00013 -0.00013 0.00148 0.00132 2.03138 A4 2.07807 0.00022 0.00091 0.00232 0.00324 2.08130 A5 2.16346 0.00115 -0.00056 -0.00160 -0.00216 2.16130 A6 2.04115 -0.00135 -0.00032 -0.00062 -0.00095 2.04020 A7 1.93179 -0.00183 0.00201 -0.01715 -0.01575 1.91603 A8 1.88908 0.00122 -0.00328 -0.02922 -0.03294 1.85614 A9 1.90607 -0.00125 -0.00064 -0.01234 -0.01373 1.89234 A10 0.76634 -0.00854 -0.00254 -0.05677 -0.05931 0.70703 A11 2.12394 0.00006 -0.00010 -0.00025 -0.00035 2.12359 A12 2.12503 -0.00028 -0.00001 -0.00386 -0.00389 2.12114 A13 2.03375 0.00025 0.00007 0.00433 0.00439 2.03814 A14 2.07485 -0.00061 0.00035 -0.00511 -0.00482 2.07003 A15 2.18344 -0.00004 0.00022 -0.00614 -0.00598 2.17745 A16 2.02441 0.00067 -0.00064 0.01188 0.01118 2.03560 A17 2.51773 -0.00004 0.00720 -0.03184 -0.02770 2.49003 A18 1.68040 -0.00429 -0.00965 -0.05831 -0.07256 1.60785 A19 1.52541 0.00196 0.00494 0.09266 0.09722 1.62263 A20 1.90759 0.00223 -0.00055 -0.00063 -0.00585 1.90174 A21 1.88526 -0.00002 -0.00203 0.02221 0.01986 1.90512 A22 1.85227 0.00070 0.00118 0.00359 0.00624 1.85851 D1 -0.00775 0.00010 -0.00086 -0.00502 -0.00588 -0.01362 D2 -3.11376 -0.00025 -0.00190 -0.00867 -0.01057 -3.12433 D3 3.11749 0.00099 -0.00009 0.00999 0.00990 3.12739 D4 0.01147 0.00064 -0.00113 0.00634 0.00521 0.01668 D5 -2.39507 0.00200 0.00886 0.12328 0.13188 -2.26319 D6 -0.30680 0.00015 0.00725 0.07983 0.08734 -0.21946 D7 0.78141 0.00162 0.00782 0.11964 0.12720 0.90861 D8 2.86968 -0.00023 0.00621 0.07620 0.08267 2.95235 D9 2.11591 0.00247 -0.00077 0.03107 0.03002 2.14593 D10 -2.06291 0.00024 -0.00071 -0.01447 -0.01489 -2.07779 D11 -0.21109 0.00077 0.03670 0.17168 0.20695 -0.00413 D12 2.16640 -0.00317 0.02696 -0.00481 0.02489 2.19129 D13 -2.26767 -0.00220 0.02907 0.00913 0.03689 -2.23078 D14 -0.03072 0.00054 -0.00365 0.00513 0.00144 -0.02928 D15 -3.13725 -0.00032 0.00021 -0.01752 -0.01726 3.12868 D16 -3.13807 -0.00063 -0.00199 -0.00281 -0.00484 3.14027 D17 0.03859 -0.00149 0.00186 -0.02546 -0.02354 0.01504 D18 -1.55663 -0.00354 -0.01625 -0.18655 -0.20231 -1.75894 D19 2.40136 0.00217 -0.00441 0.01600 0.01098 2.41234 D20 0.39341 0.00018 -0.00442 0.00012 -0.00409 0.38931 D21 1.61912 -0.00435 -0.01250 -0.20832 -0.22039 1.39873 D22 -0.70608 0.00135 -0.00066 -0.00577 -0.00710 -0.71318 D23 -2.71403 -0.00063 -0.00067 -0.02165 -0.02218 -2.73621 Item Value Threshold Converged? Maximum Force 0.008539 0.000450 NO RMS Force 0.001957 0.000300 NO Maximum Displacement 0.489201 0.001800 NO RMS Displacement 0.156836 0.001200 NO Predicted change in Energy=-1.880650D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.400127 -0.461189 0.537251 2 6 0 0.238822 0.127349 0.263355 3 1 0 1.720955 -0.660069 1.557840 4 1 0 2.082778 -0.771167 -0.254471 5 1 0 -0.420541 0.409635 1.082125 6 6 0 -0.256781 0.403736 -1.143099 7 1 0 -0.570828 1.455504 -1.227494 8 1 0 0.606039 0.241942 -1.814372 9 6 0 -3.023248 -1.152239 0.327852 10 6 0 -2.676356 -0.321086 -0.647090 11 1 0 -3.908601 -0.980974 0.936548 12 1 0 -2.420186 -2.025393 0.573570 13 1 0 -3.317428 0.539630 -0.853754 14 6 0 -1.446297 -0.483512 -1.529723 15 1 0 -1.717465 -0.246270 -2.566617 16 1 0 -1.132956 -1.539815 -1.522363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330424 0.000000 3 H 1.088157 2.119537 0.000000 4 H 1.090377 2.115573 1.851413 0.000000 5 H 2.090467 1.088498 2.440609 3.073660 0.000000 6 C 2.513368 1.516616 3.512576 2.764705 2.231249 7 H 3.266910 2.154566 4.181626 3.598119 2.539835 8 H 2.579749 2.113038 3.664489 2.374961 3.077610 9 C 4.481924 3.504655 4.925704 5.153234 3.127693 10 C 4.247354 3.086789 4.930818 4.796466 2.934764 11 H 5.349039 4.345421 5.672820 6.112215 3.757865 12 H 4.128299 3.435237 4.470117 4.747149 3.191640 13 H 5.019150 3.750309 5.713175 5.589236 3.486615 14 C 3.517814 2.535331 4.426704 3.763427 2.944764 15 H 4.404494 3.460548 5.385639 4.479217 3.927536 16 H 3.438307 2.801785 4.290270 3.541090 3.330352 6 7 8 9 10 6 C 0.000000 7 H 1.100892 0.000000 8 H 1.105099 1.789462 0.000000 9 C 3.498299 3.903048 4.438985 0.000000 10 C 2.574050 2.815384 3.528975 1.327276 0.000000 11 H 4.424720 4.664786 5.426330 1.087977 2.112295 12 H 3.678035 4.333658 4.472261 1.089246 2.111941 13 H 3.077296 2.919301 4.050309 2.084504 1.092939 14 C 1.533504 2.148853 2.195312 2.526767 1.522652 15 H 2.140680 2.450319 2.490561 3.302091 2.147011 16 H 2.165390 3.061841 2.506797 2.673333 2.152554 11 12 13 14 15 11 H 0.000000 12 H 1.854169 0.000000 13 H 2.422169 3.069469 0.000000 14 C 3.520355 2.783828 2.237160 0.000000 15 H 4.196789 3.676938 2.472130 1.097709 0.000000 16 H 3.750033 2.507127 3.089182 1.101822 1.762207 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 2.404509 -0.733757 -0.222676 2 6 0 1.313151 -0.338766 0.427669 3 1 0 2.824200 -1.729720 -0.096179 4 1 0 2.926791 -0.072004 -0.914216 5 1 0 0.813305 -1.034334 1.099360 6 6 0 0.682643 1.030965 0.265129 7 1 0 0.513296 1.482939 1.254575 8 1 0 1.418529 1.649447 -0.280026 9 6 0 -2.061284 -1.102529 -0.131310 10 6 0 -1.729826 0.134639 0.216848 11 1 0 -2.826100 -1.661163 0.404114 12 1 0 -1.561868 -1.616663 -0.951497 13 1 0 -2.263209 0.605408 1.046543 14 6 0 -0.661302 0.973309 -0.471162 15 1 0 -1.028934 2.002160 -0.577364 16 1 0 -0.503350 0.590768 -1.492302 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1988853 2.1058014 1.7399480 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 217.6142078141 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=19758698. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.608906758 A.U. after 13 cycles Convg = 0.8724D-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 0.004214915 -0.001718283 0.001200434 2 6 -0.003409403 0.003197653 -0.003962237 3 1 -0.000292043 -0.000029074 -0.000704902 4 1 -0.000102843 0.000480989 0.000941021 5 1 -0.000799965 0.000200614 -0.000050546 6 6 0.009784960 0.002344301 0.012249081 7 1 0.002955668 -0.000012640 -0.000543508 8 1 -0.008486432 0.001385434 -0.002407222 9 6 -0.001185524 -0.004184112 0.006595366 10 6 0.005983650 0.004331615 -0.010398940 11 1 0.000232569 -0.000891117 -0.000441444 12 1 -0.001152898 -0.000037313 -0.000215355 13 1 0.002368997 0.000604287 0.000277234 14 6 -0.008608583 -0.008024481 -0.002748789 15 1 -0.001229170 -0.000714246 -0.001004862 16 1 -0.000273898 0.003066374 0.001214669 ------------------------------------------------------------------- Cartesian Forces: Max 0.012249081 RMS 0.004071693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.030750385 RMS 0.004493531 Search for a local minimum. Step number 18 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 17 18 DE= -1.21D-03 DEPred=-1.88D-03 R= 6.45D-01 SS= 1.41D+00 RLast= 4.62D-01 DXNew= 2.4093D+00 1.3848D+00 Trust test= 6.45D-01 RLast= 4.62D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 1 0 -1 1 0 1 0 -1 0 0 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00435 0.01883 0.02087 0.02209 0.02238 Eigenvalues --- 0.02247 0.02253 0.02385 0.02612 0.04165 Eigenvalues --- 0.05283 0.06669 0.08760 0.09993 0.13299 Eigenvalues --- 0.14034 0.15731 0.15976 0.15997 0.16003 Eigenvalues --- 0.16016 0.16035 0.16779 0.21732 0.22772 Eigenvalues --- 0.27822 0.36070 0.36512 0.36730 0.36745 Eigenvalues --- 0.36767 0.36882 0.36919 0.36961 0.37226 Eigenvalues --- 0.41508 0.44037 0.47809 0.48565 0.51198 Eigenvalues --- 0.55945 1.46362 RFO step: Lambda=-1.79908010D-03 EMin= 4.34583868D-03 Quartic linear search produced a step of -0.19913. Iteration 1 RMS(Cart)= 0.07279596 RMS(Int)= 0.00178483 Iteration 2 RMS(Cart)= 0.00394930 RMS(Int)= 0.00012083 Iteration 3 RMS(Cart)= 0.00000862 RMS(Int)= 0.00012078 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51414 0.00419 0.00135 0.00550 0.00684 2.52098 R2 2.05632 -0.00074 -0.00044 -0.00013 -0.00056 2.05575 R3 2.06051 -0.00088 -0.00047 -0.00122 -0.00169 2.05883 R4 2.05696 0.00050 0.00040 0.00038 0.00078 2.05774 R5 2.86599 -0.00291 -0.00066 -0.01717 -0.01783 2.84816 R6 2.08038 -0.00081 -0.00084 -0.00191 -0.00275 2.07763 R7 2.08833 -0.00345 -0.00161 -0.01706 -0.01866 2.06967 R8 4.14854 0.00468 -0.01498 -0.02494 -0.03992 4.10862 R9 2.50819 0.00812 0.00355 0.00230 0.00585 2.51404 R10 2.05598 -0.00058 -0.00042 0.00025 -0.00017 2.05581 R11 2.05838 -0.00066 -0.00070 0.00050 -0.00020 2.05817 R12 2.06536 -0.00097 -0.00041 -0.00112 -0.00154 2.06382 R13 2.87739 -0.00749 -0.00366 -0.01042 -0.01408 2.86331 R14 2.07437 0.00110 0.00058 0.00009 0.00066 2.07503 R15 2.08214 -0.00301 -0.00110 -0.00553 -0.00663 2.07552 A1 2.13093 -0.00027 -0.00029 -0.00178 -0.00208 2.12885 A2 2.12088 0.00056 0.00053 0.00217 0.00269 2.12358 A3 2.03138 -0.00029 -0.00026 -0.00038 -0.00065 2.03072 A4 2.08130 -0.00030 -0.00064 0.00486 0.00421 2.08551 A5 2.16130 0.00194 0.00043 0.00765 0.00808 2.16938 A6 2.04020 -0.00164 0.00019 -0.01250 -0.01231 2.02789 A7 1.91603 -0.00211 0.00314 0.00181 0.00509 1.92113 A8 1.85614 0.00328 0.00656 0.00472 0.01137 1.86751 A9 1.89234 -0.00269 0.00273 -0.01414 -0.01127 1.88107 A10 0.70703 0.03075 0.01181 0.01829 0.03010 0.73713 A11 2.12359 0.00037 0.00007 0.00127 0.00114 2.12473 A12 2.12114 0.00045 0.00077 0.00035 0.00092 2.12206 A13 2.03814 -0.00079 -0.00087 -0.00072 -0.00179 2.03635 A14 2.07003 0.00098 0.00096 0.00468 0.00553 2.07555 A15 2.17745 0.00095 0.00119 0.00189 0.00297 2.18043 A16 2.03560 -0.00192 -0.00223 -0.00613 -0.00846 2.02713 A17 2.49003 -0.00265 0.00552 -0.03251 -0.02670 2.46333 A18 1.60785 0.00170 0.01445 -0.04687 -0.03238 1.57547 A19 1.62263 0.00084 -0.01936 0.04630 0.02735 1.64997 A20 1.90174 -0.00025 0.00116 0.00723 0.00825 1.90999 A21 1.90512 0.00070 -0.00396 0.01657 0.01289 1.91801 A22 1.85851 0.00021 -0.00124 0.01969 0.01814 1.87665 D1 -0.01362 0.00024 0.00117 0.00750 0.00867 -0.00495 D2 -3.12433 0.00007 0.00210 0.00745 0.00955 -3.11478 D3 3.12739 0.00045 -0.00197 0.02136 0.01939 -3.13641 D4 0.01668 0.00028 -0.00104 0.02131 0.02027 0.03695 D5 -2.26319 0.00190 -0.02626 0.07154 0.04531 -2.21788 D6 -0.21946 -0.00054 -0.01739 0.05840 0.04097 -0.17849 D7 0.90861 0.00171 -0.02533 0.07121 0.04591 0.95453 D8 2.95235 -0.00072 -0.01646 0.05807 0.04157 2.99392 D9 2.14593 0.00264 -0.00598 0.01545 0.00957 2.15550 D10 -2.07779 0.00055 0.00296 0.01289 0.01577 -2.06203 D11 -0.00413 0.00086 -0.04121 0.17890 0.13748 0.13334 D12 2.19129 0.00053 -0.00496 0.08357 0.07866 2.26995 D13 -2.23078 0.00090 -0.00735 0.10277 0.09558 -2.13520 D14 -0.02928 0.00076 -0.00029 0.02132 0.02110 -0.00818 D15 3.12868 0.00036 0.00344 -0.01207 -0.00870 3.11997 D16 3.14027 -0.00048 0.00096 -0.01844 -0.01740 3.12287 D17 0.01504 -0.00088 0.00469 -0.05183 -0.04721 -0.03217 D18 -1.75894 -0.00050 0.04029 -0.11926 -0.07903 -1.83797 D19 2.41234 -0.00036 -0.00219 0.00212 0.00005 2.41239 D20 0.38931 -0.00086 0.00082 -0.03450 -0.03389 0.35542 D21 1.39873 -0.00092 0.04389 -0.15214 -0.10821 1.29052 D22 -0.71318 -0.00078 0.00141 -0.03076 -0.02913 -0.74231 D23 -2.73621 -0.00128 0.00442 -0.06738 -0.06307 -2.79928 Item Value Threshold Converged? Maximum Force 0.030750 0.000450 NO RMS Force 0.004494 0.000300 NO Maximum Displacement 0.202181 0.001800 NO RMS Displacement 0.074566 0.001200 NO Predicted change in Energy=-1.062437D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.461932 -0.438276 0.512252 2 6 0 0.262573 0.095615 0.275240 3 1 0 1.803311 -0.663259 1.520358 4 1 0 2.157273 -0.664178 -0.295489 5 1 0 -0.402512 0.311555 1.109958 6 6 0 -0.275998 0.397401 -1.099701 7 1 0 -0.607965 1.444139 -1.153547 8 1 0 0.554215 0.273284 -1.803160 9 6 0 -3.073361 -1.122147 0.315735 10 6 0 -2.690361 -0.321224 -0.675084 11 1 0 -3.965095 -0.917958 0.904475 12 1 0 -2.513967 -2.021024 0.571314 13 1 0 -3.293691 0.559467 -0.905540 14 6 0 -1.450024 -0.521148 -1.522096 15 1 0 -1.687134 -0.308807 -2.573013 16 1 0 -1.121161 -1.567356 -1.462142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334045 0.000000 3 H 1.087858 2.121340 0.000000 4 H 1.089484 2.119647 1.850024 0.000000 5 H 2.096581 1.088909 2.446292 3.078934 0.000000 6 C 2.513394 1.507181 3.509022 2.773899 2.214942 7 H 3.256201 2.148903 4.171947 3.581592 2.539372 8 H 2.586774 2.106268 3.671937 2.392008 3.066439 9 C 4.590772 3.551484 5.044167 5.286101 3.133644 10 C 4.320302 3.129966 5.012987 4.874552 2.970023 11 H 5.462285 4.392772 5.806780 6.244014 3.774378 12 H 4.279761 3.503854 4.624187 4.940937 3.192070 13 H 5.061776 3.775767 5.775766 5.619829 3.533074 14 C 3.553158 2.558086 4.456558 3.812822 2.952692 15 H 4.410469 3.475264 5.391153 4.482507 3.949605 16 H 3.441718 2.774651 4.273784 3.595127 3.265342 6 7 8 9 10 6 C 0.000000 7 H 1.099437 0.000000 8 H 1.095223 1.773009 0.000000 9 C 3.483924 3.850037 4.426765 0.000000 10 C 2.554578 2.771607 3.486153 1.330372 0.000000 11 H 4.399583 4.591871 5.401343 1.087886 2.115667 12 H 3.694533 4.314549 4.507296 1.089138 2.115169 13 H 3.028273 2.838534 3.961566 2.089949 1.092124 14 C 1.549351 2.169618 2.174188 2.524688 1.515201 15 H 2.158862 2.500462 2.440317 3.305754 2.146800 16 H 2.169316 3.070456 2.512197 2.677712 2.152833 11 12 13 14 15 11 H 0.000000 12 H 1.852976 0.000000 13 H 2.430993 3.073760 0.000000 14 C 3.517284 2.786390 2.224181 0.000000 15 H 4.201558 3.674524 2.472932 1.098060 0.000000 16 H 3.756402 2.506125 3.090804 1.098315 1.771526 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 2.468564 -0.686418 -0.220888 2 6 0 1.333734 -0.361042 0.400376 3 1 0 2.905785 -1.679197 -0.139258 4 1 0 3.013152 0.033144 -0.831321 5 1 0 0.821033 -1.107042 1.005639 6 6 0 0.665090 0.985759 0.297237 7 1 0 0.476692 1.391409 1.301586 8 1 0 1.369901 1.655408 -0.207071 9 6 0 -2.103527 -1.087567 -0.119660 10 6 0 -1.747899 0.151892 0.207694 11 1 0 -2.872825 -1.626133 0.429544 12 1 0 -1.644818 -1.610063 -0.957995 13 1 0 -2.248927 0.641202 1.045717 14 6 0 -0.669964 0.957654 -0.488465 15 1 0 -1.012243 1.993310 -0.614947 16 1 0 -0.483732 0.546294 -1.489663 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4340709 2.0358967 1.7075771 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 217.1122091872 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=19758698. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.610074737 A.U. after 12 cycles Convg = 0.3685D-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 0.000485139 0.000816004 0.000692804 2 6 -0.002180948 0.000071140 0.000016345 3 1 -0.000170482 0.000418731 -0.000492848 4 1 -0.000411684 -0.000298399 0.000290175 5 1 -0.000161907 -0.000670676 0.000807376 6 6 0.004506138 -0.001016843 0.002943056 7 1 0.000765960 0.000315587 -0.000403760 8 1 -0.001519752 0.001343718 -0.004422705 9 6 -0.002257944 -0.002993295 0.002666263 10 6 0.003652656 0.000938066 -0.006023152 11 1 0.000452343 -0.000475778 -0.000155858 12 1 -0.000350049 0.000556682 0.000263749 13 1 0.001375308 0.000658797 0.000713554 14 6 -0.003519181 -0.000025282 0.003501159 15 1 -0.000201814 -0.000777607 -0.000313335 16 1 -0.000463782 0.001139154 -0.000082823 ------------------------------------------------------------------- Cartesian Forces: Max 0.006023152 RMS 0.001853782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007299914 RMS 0.001417894 Search for a local minimum. Step number 19 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 18 19 DE= -1.17D-03 DEPred=-1.06D-03 R= 1.10D+00 SS= 1.41D+00 RLast= 2.78D-01 DXNew= 2.4093D+00 8.3403D-01 Trust test= 1.10D+00 RLast= 2.78D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 1 0 -1 1 0 1 0 -1 0 0 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00383 0.01837 0.02140 0.02205 0.02242 Eigenvalues --- 0.02247 0.02289 0.02406 0.02606 0.04092 Eigenvalues --- 0.05183 0.06785 0.09182 0.10059 0.13145 Eigenvalues --- 0.13521 0.15709 0.15924 0.15987 0.16003 Eigenvalues --- 0.16017 0.16019 0.16762 0.21582 0.22444 Eigenvalues --- 0.28086 0.36068 0.36482 0.36615 0.36734 Eigenvalues --- 0.36763 0.36896 0.36945 0.36999 0.37160 Eigenvalues --- 0.41369 0.44601 0.47449 0.48827 0.51303 Eigenvalues --- 0.56976 1.41343 RFO step: Lambda=-7.54668909D-04 EMin= 3.82681679D-03 Quartic linear search produced a step of 0.25048. Iteration 1 RMS(Cart)= 0.06707103 RMS(Int)= 0.00187707 Iteration 2 RMS(Cart)= 0.00304437 RMS(Int)= 0.00020455 Iteration 3 RMS(Cart)= 0.00000526 RMS(Int)= 0.00020453 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020453 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52098 -0.00037 0.00171 -0.00003 0.00168 2.52266 R2 2.05575 -0.00060 -0.00014 -0.00143 -0.00157 2.05418 R3 2.05883 -0.00042 -0.00042 -0.00120 -0.00162 2.05721 R4 2.05774 0.00058 0.00019 0.00148 0.00168 2.05942 R5 2.84816 0.00026 -0.00447 -0.00384 -0.00830 2.83986 R6 2.07763 0.00009 -0.00069 0.00148 0.00079 2.07843 R7 2.06967 0.00028 -0.00467 -0.00362 -0.00829 2.06138 R8 4.10862 0.00164 -0.01000 0.00454 -0.00545 4.10317 R9 2.51404 0.00444 0.00147 0.00938 0.01084 2.52488 R10 2.05581 -0.00054 -0.00004 -0.00139 -0.00143 2.05438 R11 2.05817 -0.00058 -0.00005 -0.00143 -0.00148 2.05669 R12 2.06382 -0.00038 -0.00039 -0.00118 -0.00157 2.06225 R13 2.86331 -0.00394 -0.00353 -0.00942 -0.01295 2.85036 R14 2.07503 0.00019 0.00017 0.00084 0.00100 2.07604 R15 2.07552 -0.00123 -0.00166 -0.00395 -0.00561 2.06990 A1 2.12885 -0.00016 -0.00052 -0.00093 -0.00152 2.12733 A2 2.12358 0.00011 0.00067 0.00056 0.00117 2.12474 A3 2.03072 0.00006 -0.00016 0.00057 0.00034 2.03106 A4 2.08551 -0.00096 0.00106 -0.00356 -0.00251 2.08301 A5 2.16938 0.00064 0.00202 0.00199 0.00402 2.17339 A6 2.02789 0.00033 -0.00308 0.00153 -0.00155 2.02634 A7 1.92113 -0.00165 0.00128 -0.00429 -0.00309 1.91804 A8 1.86751 0.00730 0.00285 0.03495 0.03773 1.90524 A9 1.88107 -0.00218 -0.00282 -0.00341 -0.00636 1.87471 A10 0.73713 0.00201 0.00754 -0.00372 0.00382 0.74095 A11 2.12473 0.00031 0.00029 0.00225 0.00245 2.12718 A12 2.12206 0.00016 0.00023 0.00063 0.00078 2.12284 A13 2.03635 -0.00047 -0.00045 -0.00267 -0.00320 2.03315 A14 2.07555 0.00001 0.00138 0.00189 0.00317 2.07873 A15 2.18043 0.00106 0.00074 0.00471 0.00535 2.18578 A16 2.02713 -0.00107 -0.00212 -0.00678 -0.00900 2.01814 A17 2.46333 0.00144 -0.00669 -0.00481 -0.01189 2.45144 A18 1.57547 -0.00053 -0.00811 -0.02932 -0.03822 1.53725 A19 1.64997 -0.00007 0.00685 0.03080 0.03764 1.68762 A20 1.90999 -0.00029 0.00207 0.00128 0.00244 1.91243 A21 1.91801 -0.00057 0.00323 0.00014 0.00333 1.92134 A22 1.87665 -0.00021 0.00454 -0.00041 0.00440 1.88104 D1 -0.00495 -0.00011 0.00217 -0.00448 -0.00231 -0.00726 D2 -3.11478 -0.00038 0.00239 -0.00298 -0.00059 -3.11537 D3 -3.13641 -0.00023 0.00486 -0.02868 -0.02383 3.12295 D4 0.03695 -0.00050 0.00508 -0.02718 -0.02211 0.01484 D5 -2.21788 0.00032 0.01135 0.03561 0.04691 -2.17097 D6 -0.17849 0.00098 0.01026 0.04901 0.05933 -0.11916 D7 0.95453 0.00007 0.01150 0.03715 0.04860 1.00312 D8 2.99392 0.00074 0.01041 0.05055 0.06102 3.05494 D9 2.15550 0.00022 0.00240 0.00055 0.00293 2.15843 D10 -2.06203 0.00102 0.00395 0.01224 0.01620 -2.04582 D11 0.13334 -0.00010 0.03443 0.10463 0.13872 0.27207 D12 2.26995 -0.00026 0.01970 0.05990 0.08028 2.35024 D13 -2.13520 -0.00052 0.02394 0.05793 0.08154 -2.05366 D14 -0.00818 0.00017 0.00529 0.00712 0.01247 0.00429 D15 3.11997 0.00001 -0.00218 -0.00881 -0.01104 3.10893 D16 3.12287 0.00032 -0.00436 0.03211 0.02781 -3.13251 D17 -0.03217 0.00016 -0.01182 0.01618 0.00430 -0.02787 D18 -1.83797 -0.00090 -0.01979 -0.08294 -0.10268 -1.94065 D19 2.41239 -0.00090 0.00001 -0.02471 -0.02481 2.38758 D20 0.35542 -0.00013 -0.00849 -0.02506 -0.03362 0.32180 D21 1.29052 -0.00105 -0.02710 -0.09842 -0.12538 1.16513 D22 -0.74231 -0.00105 -0.00730 -0.04019 -0.04751 -0.78982 D23 -2.79928 -0.00028 -0.01580 -0.04053 -0.05632 -2.85560 Item Value Threshold Converged? Maximum Force 0.007300 0.000450 NO RMS Force 0.001418 0.000300 NO Maximum Displacement 0.256058 0.001800 NO RMS Displacement 0.066927 0.001200 NO Predicted change in Energy=-4.280712D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.509218 -0.404259 0.496120 2 6 0 0.275558 0.053388 0.270970 3 1 0 1.855632 -0.653558 1.495858 4 1 0 2.219801 -0.557861 -0.314179 5 1 0 -0.409896 0.176055 1.109279 6 6 0 -0.275101 0.385271 -1.087339 7 1 0 -0.637790 1.423520 -1.100720 8 1 0 0.523928 0.309061 -1.826031 9 6 0 -3.122172 -1.102797 0.303797 10 6 0 -2.693750 -0.315443 -0.687020 11 1 0 -4.015656 -0.869160 0.877341 12 1 0 -2.590640 -2.010985 0.581611 13 1 0 -3.254009 0.590233 -0.925318 14 6 0 -1.446227 -0.544674 -1.503263 15 1 0 -1.660843 -0.356797 -2.564180 16 1 0 -1.120018 -1.585909 -1.407369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334934 0.000000 3 H 1.087027 2.120556 0.000000 4 H 1.088626 2.120402 1.848786 0.000000 5 H 2.096598 1.089797 2.443423 3.078989 0.000000 6 C 2.512866 1.502789 3.506008 2.777015 2.210672 7 H 3.240419 2.143129 4.156155 3.565157 2.547979 8 H 2.621451 2.127080 3.706078 2.431715 3.083141 9 C 4.687719 3.589207 5.138225 5.405139 3.104949 10 C 4.367224 3.141747 5.057287 4.933636 2.946906 11 H 5.557490 4.430948 5.907713 6.355907 3.761353 12 H 4.404283 3.545874 4.737910 5.104346 3.133245 13 H 5.069302 3.765256 5.789433 5.626207 3.521379 14 C 3.570981 2.543644 4.461934 3.854071 2.901519 15 H 4.406470 3.457741 5.379365 4.490249 3.917027 16 H 3.454337 2.729789 4.260575 3.661467 3.153142 6 7 8 9 10 6 C 0.000000 7 H 1.099856 0.000000 8 H 1.090835 1.765696 0.000000 9 C 3.500773 3.811443 4.452365 0.000000 10 C 2.549729 2.724355 3.469986 1.336110 0.000000 11 H 4.407416 4.536417 5.413339 1.087131 2.121618 12 H 3.726815 4.294145 4.569451 1.088353 2.120122 13 H 2.990342 2.751314 3.893988 2.096295 1.091295 14 C 1.552200 2.165502 2.171302 2.527006 1.508348 15 H 2.156851 2.521484 2.400303 3.304132 2.142973 16 H 2.168375 3.063207 2.543373 2.677705 2.147002 11 12 13 14 15 11 H 0.000000 12 H 1.849836 0.000000 13 H 2.441211 3.078510 0.000000 14 C 3.517745 2.794002 2.211358 0.000000 15 H 4.201395 3.673807 2.474047 1.098591 0.000000 16 H 3.757439 2.509872 3.085754 1.095344 1.772405 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 2.514130 -0.666618 -0.198326 2 6 0 1.336174 -0.381768 0.361433 3 1 0 2.946868 -1.662637 -0.150231 4 1 0 3.088749 0.084754 -0.737178 5 1 0 0.785559 -1.168443 0.876819 6 6 0 0.668697 0.963407 0.303558 7 1 0 0.452660 1.318165 1.321968 8 1 0 1.349856 1.681695 -0.154707 9 6 0 -2.156037 -1.062460 -0.111357 10 6 0 -1.752790 0.170729 0.207744 11 1 0 -2.929361 -1.577652 0.452912 12 1 0 -1.722870 -1.605746 -0.949044 13 1 0 -2.209524 0.674247 1.061435 14 6 0 -0.661728 0.938824 -0.495624 15 1 0 -0.981116 1.979444 -0.643962 16 1 0 -0.471501 0.503490 -1.482577 --------------------------------------------------------------------- Rotational constants (GHZ): 6.6521142 1.9888501 1.6813189 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 216.9089818185 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=19758990. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.610520591 A.U. after 12 cycles Convg = 0.5919D-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 -0.001302209 -0.000077997 0.000313170 2 6 0.001772153 -0.000244266 0.000909298 3 1 0.000051982 0.000278355 0.000041346 4 1 0.000182315 0.000501510 -0.000029939 5 1 0.000118836 0.000093550 0.000090815 6 6 -0.002552802 -0.000360461 0.003299384 7 1 0.000922876 0.000627403 -0.000530141 8 1 0.002227972 0.000211301 -0.003455687 9 6 0.000204901 0.001414772 -0.001773123 10 6 0.000751644 -0.001902548 0.001033024 11 1 -0.000057064 -0.000071840 -0.000285015 12 1 -0.000211196 -0.000203164 -0.000426732 13 1 -0.000133308 0.000388088 0.000574443 14 6 -0.001205249 0.001372815 0.001028013 15 1 -0.000734942 -0.001274198 -0.000101455 16 1 -0.000035909 -0.000753321 -0.000687402 ------------------------------------------------------------------- Cartesian Forces: Max 0.003455687 RMS 0.001128602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005399675 RMS 0.001117329 Search for a local minimum. Step number 20 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 18 19 20 DE= -4.46D-04 DEPred=-4.28D-04 R= 1.04D+00 SS= 1.41D+00 RLast= 2.92D-01 DXNew= 2.4093D+00 8.7565D-01 Trust test= 1.04D+00 RLast= 2.92D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 1 0 -1 1 0 1 0 -1 0 0 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00318 0.01670 0.02118 0.02193 0.02242 Eigenvalues --- 0.02253 0.02294 0.02442 0.02763 0.04526 Eigenvalues --- 0.05318 0.06905 0.09179 0.09980 0.13025 Eigenvalues --- 0.13382 0.15672 0.15984 0.16002 0.16011 Eigenvalues --- 0.16018 0.16139 0.16823 0.21344 0.22263 Eigenvalues --- 0.27772 0.36075 0.36513 0.36613 0.36734 Eigenvalues --- 0.36762 0.36892 0.36949 0.36978 0.37159 Eigenvalues --- 0.42464 0.44541 0.46417 0.48971 0.52375 Eigenvalues --- 0.62043 1.32816 RFO step: Lambda=-3.21705487D-04 EMin= 3.18335956D-03 Quartic linear search produced a step of 0.08728. Iteration 1 RMS(Cart)= 0.04936250 RMS(Int)= 0.00085333 Iteration 2 RMS(Cart)= 0.00119009 RMS(Int)= 0.00009177 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.00009177 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52266 -0.00117 0.00015 -0.00107 -0.00092 2.52174 R2 2.05418 -0.00001 -0.00014 -0.00094 -0.00107 2.05311 R3 2.05721 0.00007 -0.00014 -0.00054 -0.00068 2.05652 R4 2.05942 0.00001 0.00015 -0.00037 -0.00022 2.05919 R5 2.83986 0.00138 -0.00072 0.00264 0.00191 2.84177 R6 2.07843 0.00029 0.00007 0.00017 0.00024 2.07866 R7 2.06138 0.00342 -0.00072 0.00555 0.00482 2.06620 R8 4.10317 0.00160 -0.00048 0.00956 0.00909 4.11225 R9 2.52488 -0.00250 0.00095 -0.00203 -0.00109 2.52379 R10 2.05438 -0.00012 -0.00012 -0.00116 -0.00129 2.05309 R11 2.05669 -0.00004 -0.00013 -0.00051 -0.00064 2.05605 R12 2.06225 0.00027 -0.00014 -0.00019 -0.00033 2.06192 R13 2.85036 -0.00099 -0.00113 -0.00510 -0.00623 2.84414 R14 2.07604 0.00002 0.00009 0.00010 0.00019 2.07622 R15 2.06990 0.00064 -0.00049 -0.00095 -0.00144 2.06847 A1 2.12733 -0.00002 -0.00013 -0.00056 -0.00074 2.12658 A2 2.12474 -0.00004 0.00010 0.00032 0.00036 2.12510 A3 2.03106 0.00007 0.00003 0.00043 0.00041 2.03147 A4 2.08301 -0.00048 -0.00022 -0.00226 -0.00249 2.08052 A5 2.17339 0.00076 0.00035 0.00426 0.00459 2.17799 A6 2.02634 -0.00027 -0.00014 -0.00173 -0.00188 2.02446 A7 1.91804 -0.00087 -0.00027 -0.00866 -0.00893 1.90910 A8 1.90524 0.00079 0.00329 0.00053 0.00382 1.90906 A9 1.87471 -0.00097 -0.00055 -0.00377 -0.00434 1.87037 A10 0.74095 0.00540 0.00033 0.00108 0.00141 0.74236 A11 2.12718 -0.00006 0.00021 0.00104 0.00119 2.12837 A12 2.12284 -0.00010 0.00007 -0.00100 -0.00100 2.12185 A13 2.03315 0.00016 -0.00028 0.00005 -0.00029 2.03286 A14 2.07873 -0.00059 0.00028 -0.00229 -0.00203 2.07669 A15 2.18578 0.00037 0.00047 0.00118 0.00163 2.18741 A16 2.01814 0.00023 -0.00079 0.00092 0.00012 2.01826 A17 2.45144 0.00104 -0.00104 -0.01959 -0.02076 2.43068 A18 1.53725 0.00025 -0.00334 -0.00525 -0.00902 1.52823 A19 1.68762 -0.00003 0.00329 0.02219 0.02557 1.71319 A20 1.91243 -0.00061 0.00021 -0.00451 -0.00471 1.90772 A21 1.92134 -0.00034 0.00029 0.00807 0.00848 1.92981 A22 1.88104 -0.00060 0.00038 -0.00251 -0.00204 1.87900 D1 -0.00726 -0.00006 -0.00020 -0.00565 -0.00586 -0.01312 D2 -3.11537 -0.00043 -0.00005 -0.01571 -0.01576 -3.13112 D3 3.12295 0.00065 -0.00208 0.01515 0.01307 3.13602 D4 0.01484 0.00027 -0.00193 0.00510 0.00317 0.01802 D5 -2.17097 0.00114 0.00409 0.04079 0.04488 -2.12609 D6 -0.11916 -0.00008 0.00518 0.03151 0.03669 -0.08246 D7 1.00312 0.00078 0.00424 0.03105 0.03528 1.03841 D8 3.05494 -0.00044 0.00533 0.02177 0.02710 3.08203 D9 2.15843 0.00203 0.00026 0.00503 0.00529 2.16371 D10 -2.04582 0.00087 0.00141 -0.00717 -0.00575 -2.05157 D11 0.27207 -0.00047 0.01211 0.03792 0.04988 0.32194 D12 2.35024 -0.00051 0.00701 0.01065 0.01783 2.36807 D13 -2.05366 -0.00108 0.00712 0.00758 0.01468 -2.03898 D14 0.00429 0.00004 0.00109 0.01329 0.01438 0.01867 D15 3.10893 0.00040 -0.00096 0.00673 0.00576 3.11469 D16 -3.13251 -0.00062 0.00243 -0.00940 -0.00697 -3.13948 D17 -0.02787 -0.00026 0.00038 -0.01596 -0.01558 -0.04345 D18 -1.94065 -0.00096 -0.00896 -0.06832 -0.07720 -2.01785 D19 2.38758 -0.00143 -0.00217 -0.03523 -0.03749 2.35009 D20 0.32180 -0.00012 -0.00293 -0.03427 -0.03720 0.28460 D21 1.16513 -0.00063 -0.01094 -0.07474 -0.08560 1.07954 D22 -0.78982 -0.00110 -0.00415 -0.04165 -0.04589 -0.83571 D23 -2.85560 0.00021 -0.00492 -0.04069 -0.04560 -2.90120 Item Value Threshold Converged? Maximum Force 0.005400 0.000450 NO RMS Force 0.001117 0.000300 NO Maximum Displacement 0.165208 0.001800 NO RMS Displacement 0.049661 0.001200 NO Predicted change in Energy=-1.678094D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.543297 -0.374877 0.490148 2 6 0 0.291800 0.033274 0.271251 3 1 0 1.902352 -0.613212 1.487479 4 1 0 2.261517 -0.480276 -0.320639 5 1 0 -0.394424 0.119119 1.113347 6 6 0 -0.277701 0.367733 -1.079757 7 1 0 -0.640874 1.406025 -1.075982 8 1 0 0.512936 0.305172 -1.832401 9 6 0 -3.160574 -1.096834 0.288235 10 6 0 -2.690824 -0.307965 -0.681647 11 1 0 -4.050645 -0.841422 0.856487 12 1 0 -2.678064 -2.038917 0.540110 13 1 0 -3.206809 0.628858 -0.897666 14 6 0 -1.450183 -0.570047 -1.492389 15 1 0 -1.664433 -0.385707 -2.554101 16 1 0 -1.139338 -1.614842 -1.392918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334446 0.000000 3 H 1.086460 2.119205 0.000000 4 H 1.088266 2.119870 1.848232 0.000000 5 H 2.094558 1.089678 2.439562 3.077274 0.000000 6 C 2.516367 1.503801 3.507932 2.782626 2.210235 7 H 3.224124 2.137608 4.137227 3.542958 2.551476 8 H 2.630275 2.132647 3.714231 2.441289 3.087937 9 C 4.763234 3.632674 5.225447 5.490896 3.132242 10 C 4.393787 3.149684 5.088767 4.968471 2.945821 11 H 5.625305 4.468157 5.990693 6.431131 3.789006 12 H 4.537777 3.631302 4.889822 5.250687 3.193859 13 H 5.049457 3.736489 5.773662 5.609432 3.494784 14 C 3.595757 2.551261 4.485640 3.893299 2.894726 15 H 4.422341 3.461937 5.395191 4.517785 3.913815 16 H 3.504281 2.744796 4.307184 3.742037 3.137337 6 7 8 9 10 6 C 0.000000 7 H 1.099981 0.000000 8 H 1.093387 1.765028 0.000000 9 C 3.511028 3.804508 4.467370 0.000000 10 C 2.537366 2.701029 3.458938 1.335534 0.000000 11 H 4.409785 4.517964 5.419509 1.086449 2.121213 12 H 3.765325 4.316193 4.615847 1.088014 2.118737 13 H 2.946356 2.686970 3.849026 2.094400 1.091119 14 C 1.557052 2.175600 2.176110 2.524592 1.505052 15 H 2.159720 2.538269 2.395642 3.289835 2.136729 16 H 2.184283 3.078076 2.570916 2.679553 2.149638 11 12 13 14 15 11 H 0.000000 12 H 1.848801 0.000000 13 H 2.439434 3.076327 0.000000 14 C 3.514721 2.792189 2.208348 0.000000 15 H 4.187338 3.651670 2.480331 1.098689 0.000000 16 H 3.759483 2.506813 3.090938 1.094585 1.770549 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 2.547899 -0.652762 -0.190160 2 6 0 1.348327 -0.395193 0.334657 3 1 0 2.991354 -1.643694 -0.147771 4 1 0 3.137848 0.120819 -0.677861 5 1 0 0.790968 -1.202575 0.808878 6 6 0 0.667584 0.945317 0.302446 7 1 0 0.456425 1.272349 1.331242 8 1 0 1.341892 1.684175 -0.139020 9 6 0 -2.198926 -1.039642 -0.110317 10 6 0 -1.747849 0.172188 0.223819 11 1 0 -2.966893 -1.546594 0.467264 12 1 0 -1.825291 -1.564850 -0.986860 13 1 0 -2.150643 0.659666 1.113012 14 6 0 -0.666599 0.928505 -0.500104 15 1 0 -0.983363 1.971353 -0.638838 16 1 0 -0.494911 0.498869 -1.492097 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8108348 1.9477173 1.6604670 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 216.5713473848 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=19758990. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.610698228 A.U. after 12 cycles Convg = 0.4391D-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 -0.000821161 0.000760753 -0.000045076 2 6 0.001145628 -0.000342037 0.000384541 3 1 0.000076924 -0.000172433 0.000338309 4 1 0.000204501 0.000005601 -0.000251373 5 1 -0.000245445 -0.000000740 0.000125598 6 6 -0.000563414 -0.002909249 0.001643639 7 1 -0.000256574 0.000066314 -0.001185341 8 1 0.001520282 0.000248834 -0.001881970 9 6 -0.000341137 0.000295787 -0.002238150 10 6 -0.000476399 -0.002496319 0.002189016 11 1 -0.000207729 0.000273254 0.000199438 12 1 0.000145162 -0.000188186 0.000009060 13 1 -0.000087373 0.000475771 0.000150015 14 6 -0.000500435 0.005786457 0.000689222 15 1 -0.000362529 -0.001202805 -0.000322021 16 1 0.000769698 -0.000601002 0.000195095 ------------------------------------------------------------------- Cartesian Forces: Max 0.005786457 RMS 0.001257087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003960423 RMS 0.000927174 Search for a local minimum. Step number 21 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 19 20 21 DE= -1.78D-04 DEPred=-1.68D-04 R= 1.06D+00 SS= 1.41D+00 RLast= 1.77D-01 DXNew= 2.4093D+00 5.3037D-01 Trust test= 1.06D+00 RLast= 1.77D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 1 0 -1 1 0 1 0 -1 0 0 1 0 0 ITU= 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00248 0.01533 0.02098 0.02181 0.02243 Eigenvalues --- 0.02258 0.02291 0.02482 0.02674 0.04997 Eigenvalues --- 0.05323 0.06715 0.09284 0.09932 0.13045 Eigenvalues --- 0.13924 0.15639 0.15988 0.16002 0.16011 Eigenvalues --- 0.16017 0.16130 0.16845 0.21377 0.22456 Eigenvalues --- 0.28801 0.36210 0.36524 0.36673 0.36735 Eigenvalues --- 0.36845 0.36923 0.36948 0.37086 0.37184 Eigenvalues --- 0.42343 0.45027 0.45181 0.49041 0.54834 Eigenvalues --- 0.63471 1.44590 RFO step: Lambda=-1.88792151D-04 EMin= 2.48294193D-03 Quartic linear search produced a step of 0.09379. Iteration 1 RMS(Cart)= 0.03566307 RMS(Int)= 0.00031569 Iteration 2 RMS(Cart)= 0.00049374 RMS(Int)= 0.00001635 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00001635 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52174 -0.00068 -0.00009 -0.00027 -0.00036 2.52138 R2 2.05311 0.00037 -0.00010 0.00010 0.00000 2.05311 R3 2.05652 0.00032 -0.00006 0.00012 0.00005 2.05658 R4 2.05919 0.00025 -0.00002 0.00073 0.00071 2.05991 R5 2.84177 0.00058 0.00018 0.00110 0.00128 2.84305 R6 2.07866 0.00014 0.00002 0.00066 0.00068 2.07934 R7 2.06620 0.00088 0.00045 0.00262 0.00307 2.06927 R8 4.11225 0.00015 0.00085 -0.00028 0.00058 4.11283 R9 2.52379 -0.00156 -0.00010 -0.00059 -0.00070 2.52310 R10 2.05309 0.00034 -0.00012 -0.00003 -0.00015 2.05294 R11 2.05605 0.00023 -0.00006 0.00002 -0.00004 2.05601 R12 2.06192 0.00042 -0.00003 0.00049 0.00046 2.06238 R13 2.84414 0.00068 -0.00058 -0.00366 -0.00424 2.83989 R14 2.07622 0.00018 0.00002 0.00113 0.00115 2.07737 R15 2.06847 0.00081 -0.00013 0.00061 0.00047 2.06894 A1 2.12658 -0.00001 -0.00007 -0.00066 -0.00074 2.12584 A2 2.12510 -0.00002 0.00003 0.00051 0.00054 2.12564 A3 2.03147 0.00003 0.00004 0.00020 0.00023 2.03170 A4 2.08052 -0.00002 -0.00023 -0.00052 -0.00075 2.07977 A5 2.17799 0.00025 0.00043 0.00203 0.00246 2.18045 A6 2.02446 -0.00023 -0.00018 -0.00149 -0.00166 2.02279 A7 1.90910 0.00031 -0.00084 0.00049 -0.00034 1.90876 A8 1.90906 0.00064 0.00036 0.00800 0.00836 1.91742 A9 1.87037 -0.00063 -0.00041 -0.00314 -0.00355 1.86682 A10 0.74236 -0.00335 0.00013 -0.00195 -0.00182 0.74054 A11 2.12837 -0.00016 0.00011 -0.00004 0.00006 2.12843 A12 2.12185 0.00002 -0.00009 -0.00002 -0.00012 2.12173 A13 2.03286 0.00014 -0.00003 0.00012 0.00008 2.03294 A14 2.07669 -0.00029 -0.00019 -0.00102 -0.00121 2.07548 A15 2.18741 0.00051 0.00015 0.00303 0.00318 2.19059 A16 2.01826 -0.00020 0.00001 -0.00177 -0.00176 2.01650 A17 2.43068 0.00396 -0.00195 0.00346 0.00147 2.43215 A18 1.52823 -0.00066 -0.00085 -0.00937 -0.01025 1.51798 A19 1.71319 -0.00188 0.00240 0.01065 0.01301 1.72620 A20 1.90772 -0.00056 -0.00044 -0.00039 -0.00087 1.90686 A21 1.92981 -0.00108 0.00079 -0.00373 -0.00299 1.92683 A22 1.87900 -0.00017 -0.00019 -0.00412 -0.00429 1.87471 D1 -0.01312 0.00016 -0.00055 0.00453 0.00398 -0.00914 D2 -3.13112 0.00001 -0.00148 0.00293 0.00145 -3.12968 D3 3.13602 0.00010 0.00123 -0.00449 -0.00326 3.13276 D4 0.01802 -0.00005 0.00030 -0.00609 -0.00579 0.01222 D5 -2.12609 0.00043 0.00421 0.01969 0.02390 -2.10219 D6 -0.08246 0.00022 0.00344 0.02079 0.02424 -0.05822 D7 1.03841 0.00029 0.00331 0.01813 0.02143 1.05984 D8 3.08203 0.00007 0.00254 0.01923 0.02177 3.10381 D9 2.16371 0.00167 0.00050 0.00039 0.00089 2.16461 D10 -2.05157 0.00204 -0.00054 0.00354 0.00299 -2.04858 D11 0.32194 -0.00039 0.00468 0.04383 0.04852 0.37046 D12 2.36807 0.00002 0.00167 0.03307 0.03478 2.40285 D13 -2.03898 -0.00024 0.00138 0.02763 0.02894 -2.01003 D14 0.01867 -0.00034 0.00135 -0.00154 -0.00019 0.01847 D15 3.11469 0.00009 0.00054 0.00531 0.00585 3.12055 D16 -3.13948 -0.00021 -0.00065 0.00292 0.00227 -3.13721 D17 -0.04345 0.00021 -0.00146 0.00977 0.00831 -0.03514 D18 -2.01785 -0.00036 -0.00724 -0.06179 -0.06902 -2.08687 D19 2.35009 -0.00158 -0.00352 -0.04784 -0.05136 2.29873 D20 0.28460 -0.00037 -0.00349 -0.04031 -0.04381 0.24079 D21 1.07954 0.00005 -0.00803 -0.05513 -0.06315 1.01639 D22 -0.83571 -0.00117 -0.00430 -0.04118 -0.04549 -0.88120 D23 -2.90120 0.00004 -0.00428 -0.03365 -0.03794 -2.93914 Item Value Threshold Converged? Maximum Force 0.003960 0.000450 NO RMS Force 0.000927 0.000300 NO Maximum Displacement 0.114769 0.001800 NO RMS Displacement 0.035614 0.001200 NO Predicted change in Energy=-9.773626D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.570800 -0.355261 0.480845 2 6 0 0.308911 0.023074 0.269327 3 1 0 1.936498 -0.599213 1.474397 4 1 0 2.289214 -0.435808 -0.332651 5 1 0 -0.376946 0.081259 1.114571 6 6 0 -0.274862 0.362304 -1.075137 7 1 0 -0.643116 1.399109 -1.061893 8 1 0 0.504128 0.309779 -1.842903 9 6 0 -3.197569 -1.097232 0.271779 10 6 0 -2.692628 -0.302640 -0.674966 11 1 0 -4.092729 -0.832351 0.827408 12 1 0 -2.738798 -2.052588 0.517859 13 1 0 -3.185392 0.648509 -0.883702 14 6 0 -1.448800 -0.576642 -1.472616 15 1 0 -1.659485 -0.415634 -2.539451 16 1 0 -1.141192 -1.620580 -1.353312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334257 0.000000 3 H 1.086459 2.118602 0.000000 4 H 1.088293 2.120036 1.848387 0.000000 5 H 2.094247 1.090056 2.438142 3.077372 0.000000 6 C 2.518422 1.504477 3.509238 2.786172 2.210029 7 H 3.218584 2.138218 4.132852 3.535148 2.558237 8 H 2.641945 2.140520 3.725913 2.454240 3.094376 9 C 4.830276 3.681099 5.296503 5.559460 3.170970 10 C 4.417633 3.163386 5.112389 4.995364 2.951644 11 H 5.694144 4.518588 6.068321 6.498629 3.837211 12 H 4.631945 3.695763 4.988552 5.349602 3.238474 13 H 5.048852 3.732398 5.775050 5.608094 3.493170 14 C 3.603193 2.546286 4.488389 3.910512 2.876672 15 H 4.422734 3.457786 5.392195 4.523560 3.904317 16 H 3.509995 2.727152 4.302477 3.770029 3.093667 6 7 8 9 10 6 C 0.000000 7 H 1.100341 0.000000 8 H 1.095011 1.764309 0.000000 9 C 3.533644 3.812562 4.489333 0.000000 10 C 2.539267 2.691869 3.458089 1.335165 0.000000 11 H 4.429784 4.522024 5.437473 1.086368 2.120850 12 H 3.800042 4.336094 4.655162 1.087994 2.118320 13 H 2.930827 2.656750 3.827187 2.093537 1.091363 14 C 1.554909 2.172881 2.176415 2.524305 1.502807 15 H 2.160228 2.551367 2.385922 3.276171 2.134586 16 H 2.181683 3.074333 2.583227 2.672733 2.145710 11 12 13 14 15 11 H 0.000000 12 H 1.848764 0.000000 13 H 2.438053 3.075670 0.000000 14 C 3.513667 2.793653 2.205350 0.000000 15 H 4.174934 3.632035 2.490442 1.099295 0.000000 16 H 3.753454 2.498050 3.089993 1.094834 1.768459 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 2.572101 -0.647983 -0.180838 2 6 0 1.360559 -0.401859 0.320989 3 1 0 3.016007 -1.638984 -0.145369 4 1 0 3.168931 0.133311 -0.647482 5 1 0 0.796354 -1.218462 0.771604 6 6 0 0.673801 0.936512 0.296950 7 1 0 0.460794 1.255849 1.328164 8 1 0 1.339617 1.688494 -0.139240 9 6 0 -2.243583 -1.015906 -0.107488 10 6 0 -1.748217 0.176588 0.231976 11 1 0 -3.018844 -1.503793 0.476579 12 1 0 -1.898952 -1.544442 -0.993835 13 1 0 -2.122366 0.666482 1.132582 14 6 0 -0.660706 0.910760 -0.500650 15 1 0 -0.972874 1.952039 -0.664169 16 1 0 -0.492394 0.460834 -1.484470 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9651562 1.9115474 1.6409779 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 216.3049056921 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=19758990. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.610838764 A.U. after 11 cycles Convg = 0.7303D-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 -0.000827355 0.000236047 -0.000185462 2 6 0.001259910 0.000218998 -0.000012338 3 1 0.000146714 -0.000076389 0.000335858 4 1 0.000203420 0.000177492 -0.000208562 5 1 -0.000237421 0.000066723 -0.000063326 6 6 -0.000317646 -0.002121160 0.001536909 7 1 -0.000141716 0.000045970 -0.001058918 8 1 0.001195784 -0.000059106 -0.000534999 9 6 -0.000013033 0.000087172 -0.001772489 10 6 -0.001260799 -0.001406710 0.002426286 11 1 -0.000225704 0.000287233 0.000211943 12 1 0.000094277 -0.000256829 -0.000043411 13 1 -0.000148064 0.000386540 0.000098253 14 6 -0.000120677 0.003881224 -0.000720384 15 1 -0.000370315 -0.000807494 -0.000048231 16 1 0.000762624 -0.000659711 0.000038872 ------------------------------------------------------------------- Cartesian Forces: Max 0.003881224 RMS 0.000946540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002863300 RMS 0.000709754 Search for a local minimum. Step number 22 out of a maximum of 70 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 19 20 21 22 DE= -1.41D-04 DEPred=-9.77D-05 R= 1.44D+00 SS= 1.41D+00 RLast= 1.55D-01 DXNew= 2.4093D+00 4.6418D-01 Trust test= 1.44D+00 RLast= 1.55D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 1 0 -1 1 0 1 0 -1 0 0 1 0 ITU= 0 0 Eigenvalues --- 0.00266 0.01182 0.02055 0.02164 0.02247 Eigenvalues --- 0.02282 0.02290 0.02381 0.02663 0.05067 Eigenvalues --- 0.05351 0.06567 0.09304 0.09860 0.13068 Eigenvalues --- 0.13858 0.15617 0.15989 0.16005 0.16015 Eigenvalues --- 0.16019 0.16118 0.16850 0.21875 0.22518 Eigenvalues --- 0.30454 0.36206 0.36545 0.36695 0.36734 Eigenvalues --- 0.36832 0.36921 0.36950 0.37121 0.37308 Eigenvalues --- 0.40807 0.42991 0.45539 0.49029 0.55377 Eigenvalues --- 0.56197 1.45040 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 RFO step: Lambda=-6.02515559D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.86377 -0.86377 Iteration 1 RMS(Cart)= 0.05304691 RMS(Int)= 0.00144213 Iteration 2 RMS(Cart)= 0.00210881 RMS(Int)= 0.00001429 Iteration 3 RMS(Cart)= 0.00000225 RMS(Int)= 0.00001421 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001421 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52138 -0.00056 -0.00031 -0.00137 -0.00168 2.51970 R2 2.05311 0.00037 0.00000 0.00018 0.00018 2.05329 R3 2.05658 0.00028 0.00004 0.00043 0.00047 2.05705 R4 2.05991 0.00010 0.00062 0.00058 0.00119 2.06110 R5 2.84305 -0.00005 0.00110 0.00219 0.00330 2.84635 R6 2.07934 0.00008 0.00059 -0.00027 0.00032 2.07966 R7 2.06927 0.00011 0.00265 0.00070 0.00335 2.07262 R8 4.11283 0.00057 0.00050 0.00661 0.00710 4.11993 R9 2.52310 -0.00115 -0.00060 -0.00008 -0.00068 2.52242 R10 2.05294 0.00037 -0.00013 0.00018 0.00005 2.05299 R11 2.05601 0.00025 -0.00003 0.00033 0.00030 2.05631 R12 2.06238 0.00038 0.00040 0.00095 0.00135 2.06373 R13 2.83989 0.00161 -0.00366 -0.00060 -0.00426 2.83563 R14 2.07737 0.00000 0.00099 0.00052 0.00151 2.07888 R15 2.06894 0.00085 0.00041 0.00140 0.00181 2.07075 A1 2.12584 0.00006 -0.00064 -0.00025 -0.00090 2.12494 A2 2.12564 -0.00007 0.00046 -0.00001 0.00044 2.12608 A3 2.03170 0.00002 0.00020 0.00026 0.00045 2.03215 A4 2.07977 0.00020 -0.00065 -0.00061 -0.00127 2.07850 A5 2.18045 0.00009 0.00213 0.00188 0.00400 2.18445 A6 2.02279 -0.00029 -0.00144 -0.00125 -0.00269 2.02011 A7 1.90876 0.00028 -0.00030 -0.00259 -0.00288 1.90588 A8 1.91742 -0.00051 0.00722 0.00124 0.00846 1.92588 A9 1.86682 -0.00039 -0.00306 0.00032 -0.00274 1.86409 A10 0.74054 -0.00074 -0.00157 -0.00005 -0.00162 0.73892 A11 2.12843 -0.00017 0.00005 0.00001 0.00005 2.12848 A12 2.12173 0.00003 -0.00010 0.00004 -0.00007 2.12166 A13 2.03294 0.00014 0.00007 0.00005 0.00010 2.03304 A14 2.07548 -0.00007 -0.00105 -0.00139 -0.00245 2.07303 A15 2.19059 0.00000 0.00275 0.00046 0.00319 2.19378 A16 2.01650 0.00008 -0.00152 0.00102 -0.00052 2.01598 A17 2.43215 0.00286 0.00127 -0.00360 -0.00237 2.42978 A18 1.51798 -0.00038 -0.00885 0.01304 0.00419 1.52217 A19 1.72620 -0.00151 0.01124 -0.00337 0.00783 1.73403 A20 1.90686 -0.00044 -0.00075 -0.00089 -0.00165 1.90521 A21 1.92683 -0.00069 -0.00258 -0.00008 -0.00271 1.92411 A22 1.87471 -0.00013 -0.00371 -0.00359 -0.00730 1.86741 D1 -0.00914 0.00004 0.00343 -0.00241 0.00102 -0.00812 D2 -3.12968 -0.00006 0.00125 -0.00369 -0.00244 -3.13212 D3 3.13276 0.00022 -0.00282 -0.00365 -0.00646 3.12630 D4 0.01222 0.00012 -0.00500 -0.00492 -0.00993 0.00230 D5 -2.10219 0.00055 0.02064 0.00560 0.02624 -2.07595 D6 -0.05822 -0.00006 0.02094 0.00519 0.02613 -0.03210 D7 1.05984 0.00044 0.01851 0.00435 0.02287 1.08271 D8 3.10381 -0.00017 0.01881 0.00395 0.02276 3.12656 D9 2.16461 0.00204 0.00077 0.00659 0.00737 2.17197 D10 -2.04858 0.00187 0.00259 0.00436 0.00694 -2.04164 D11 0.37046 -0.00066 0.04191 -0.03964 0.00230 0.37276 D12 2.40285 -0.00036 0.03004 -0.02633 0.00373 2.40658 D13 -2.01003 -0.00054 0.02500 -0.02801 -0.00306 -2.01309 D14 0.01847 -0.00031 -0.00017 -0.00077 -0.00093 0.01754 D15 3.12055 0.00005 0.00505 0.00208 0.00713 3.12767 D16 -3.13721 -0.00026 0.00196 0.00847 0.01043 -3.12678 D17 -0.03514 0.00010 0.00718 0.01131 0.01849 -0.01665 D18 -2.08687 -0.00029 -0.05962 -0.03578 -0.09540 -2.18226 D19 2.29873 -0.00123 -0.04437 -0.05419 -0.09855 2.20018 D20 0.24079 -0.00039 -0.03784 -0.04923 -0.08708 0.15371 D21 1.01639 0.00006 -0.05455 -0.03307 -0.08762 0.92877 D22 -0.88120 -0.00088 -0.03929 -0.05148 -0.09077 -0.97197 D23 -2.93914 -0.00005 -0.03277 -0.04652 -0.07930 -3.01844 Item Value Threshold Converged? Maximum Force 0.002863 0.000450 NO RMS Force 0.000710 0.000300 NO Maximum Displacement 0.174338 0.001800 NO RMS Displacement 0.053181 0.001200 NO Predicted change in Energy=-1.444257D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.593557 -0.323110 0.482489 2 6 0 0.325818 0.027355 0.263661 3 1 0 1.959632 -0.551556 1.479685 4 1 0 2.315293 -0.402076 -0.328550 5 1 0 -0.363362 0.078666 1.107460 6 6 0 -0.265091 0.348295 -1.084126 7 1 0 -0.630269 1.386444 -1.081258 8 1 0 0.504704 0.285100 -1.862813 9 6 0 -3.238925 -1.115240 0.245758 10 6 0 -2.679930 -0.293525 -0.645317 11 1 0 -4.123796 -0.835014 0.810321 12 1 0 -2.831053 -2.104716 0.442356 13 1 0 -3.118777 0.694998 -0.796542 14 6 0 -1.451994 -0.586356 -1.456536 15 1 0 -1.679708 -0.438273 -2.522567 16 1 0 -1.158067 -1.634910 -1.334464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333369 0.000000 3 H 1.086554 2.117357 0.000000 4 H 1.088542 2.119703 1.848934 0.000000 5 H 2.093213 1.090687 2.435576 3.077082 0.000000 6 C 2.521833 1.506222 3.511731 2.791475 2.210295 7 H 3.211430 2.137763 4.125756 3.527281 2.563593 8 H 2.656306 2.149494 3.740201 2.470709 3.101399 9 C 4.902692 3.743425 5.372644 5.629190 3.230604 10 C 4.419899 3.156537 5.109574 5.006434 2.928693 11 H 5.749577 4.565258 6.126702 6.553345 3.881232 12 H 4.770000 3.813593 5.141889 5.475232 3.361401 13 H 4.987841 3.665380 5.703100 5.563426 3.405496 14 C 3.620013 2.548790 4.501310 3.936847 2.863817 15 H 4.444985 3.464392 5.410698 4.557966 3.895779 16 H 3.548742 2.742087 4.337411 3.820468 3.087214 6 7 8 9 10 6 C 0.000000 7 H 1.100508 0.000000 8 H 1.096782 1.764073 0.000000 9 C 3.571304 3.850257 4.519047 0.000000 10 C 2.536914 2.685786 3.458178 1.334806 0.000000 11 H 4.458559 4.551667 5.461072 1.086395 2.120576 12 H 3.864139 4.399210 4.706623 1.088151 2.118085 13 H 2.889020 2.598429 3.799286 2.092316 1.092078 14 C 1.555955 2.169793 2.180175 2.524014 1.500551 15 H 2.165396 2.551134 2.393783 3.248549 2.132009 16 H 2.189332 3.077542 2.594301 2.664044 2.142499 11 12 13 14 15 11 H 0.000000 12 H 1.848979 0.000000 13 H 2.435777 3.075069 0.000000 14 C 3.512691 2.795177 2.203549 0.000000 15 H 4.152001 3.590738 2.516821 1.100094 0.000000 16 H 3.746396 2.485295 3.092284 1.095792 1.765117 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 2.591309 -0.654920 -0.175627 2 6 0 1.374184 -0.405613 0.308447 3 1 0 3.031169 -1.647560 -0.133334 4 1 0 3.194635 0.123061 -0.640026 5 1 0 0.802430 -1.221782 0.751802 6 6 0 0.687128 0.934479 0.279944 7 1 0 0.485340 1.259736 1.311742 8 1 0 1.343744 1.690178 -0.168060 9 6 0 -2.300089 -0.982199 -0.116402 10 6 0 -1.730052 0.164561 0.260038 11 1 0 -3.061650 -1.470362 0.485241 12 1 0 -2.026074 -1.476043 -1.046513 13 1 0 -2.029399 0.613624 1.209443 14 6 0 -0.661960 0.900407 -0.494522 15 1 0 -0.986008 1.938807 -0.658609 16 1 0 -0.517307 0.450048 -1.482962 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0902908 1.8759420 1.6222721 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 215.9609340850 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=19758990. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611020414 A.U. after 11 cycles Convg = 0.8775D-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 0.000009413 -0.000504684 -0.000455144 2 6 0.000011481 0.000579557 -0.000826227 3 1 0.000196739 -0.000013749 0.000250988 4 1 0.000157763 0.000415146 -0.000034920 5 1 -0.000077178 0.000214543 -0.000372100 6 6 -0.000537316 -0.002808057 0.000953438 7 1 -0.000037876 0.000113163 -0.001013728 8 1 0.000766425 -0.000308190 0.000796532 9 6 0.000632210 0.000082724 -0.000860032 10 6 -0.002635474 -0.000702381 0.002593929 11 1 -0.000222940 0.000241125 0.000137472 12 1 -0.000154005 -0.000288587 -0.000263773 13 1 -0.000167390 -0.000024483 -0.000283332 14 6 0.000948204 0.003076272 -0.001067471 15 1 0.000004956 -0.000003986 0.000194291 16 1 0.001104986 -0.000068411 0.000250076 ------------------------------------------------------------------- Cartesian Forces: Max 0.003076272 RMS 0.000935047 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003525248 RMS 0.000904642 Search for a local minimum. Step number 23 out of a maximum of 70 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 20 21 22 23 DE= -1.82D-04 DEPred=-1.44D-04 R= 1.26D+00 SS= 1.41D+00 RLast= 2.28D-01 DXNew= 2.4093D+00 6.8526D-01 Trust test= 1.26D+00 RLast= 2.28D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 -1 1 0 1 0 -1 0 0 1 ITU= 0 0 0 Eigenvalues --- 0.00264 0.00997 0.02051 0.02160 0.02249 Eigenvalues --- 0.02283 0.02293 0.02351 0.02676 0.05093 Eigenvalues --- 0.05322 0.06558 0.09341 0.10195 0.13051 Eigenvalues --- 0.14129 0.15620 0.15992 0.16005 0.16014 Eigenvalues --- 0.16028 0.16105 0.16845 0.22045 0.22902 Eigenvalues --- 0.31543 0.36133 0.36472 0.36554 0.36734 Eigenvalues --- 0.36760 0.36931 0.36950 0.37122 0.37246 Eigenvalues --- 0.38299 0.42840 0.45386 0.49003 0.54889 Eigenvalues --- 0.62264 1.49385 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 RFO step: Lambda=-7.07020884D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.19563 0.13911 -0.33474 Iteration 1 RMS(Cart)= 0.03048214 RMS(Int)= 0.00040372 Iteration 2 RMS(Cart)= 0.00062504 RMS(Int)= 0.00001393 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00001393 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.51970 0.00033 -0.00045 -0.00008 -0.00053 2.51917 R2 2.05329 0.00030 0.00003 0.00028 0.00031 2.05360 R3 2.05705 0.00010 0.00011 0.00015 0.00026 2.05731 R4 2.06110 -0.00023 0.00047 -0.00028 0.00019 2.06129 R5 2.84635 -0.00131 0.00107 0.00015 0.00123 2.84757 R6 2.07966 0.00012 0.00029 0.00036 0.00065 2.08031 R7 2.07262 -0.00098 0.00168 0.00119 0.00287 2.07549 R8 4.11993 -0.00036 0.00158 -0.00183 -0.00025 4.11968 R9 2.52242 -0.00079 -0.00037 -0.00097 -0.00134 2.52108 R10 2.05299 0.00032 -0.00004 0.00027 0.00023 2.05322 R11 2.05631 0.00016 0.00005 0.00020 0.00024 2.05655 R12 2.06373 0.00008 0.00042 0.00019 0.00061 2.06434 R13 2.83563 0.00266 -0.00225 0.00311 0.00086 2.83649 R14 2.07888 -0.00019 0.00068 -0.00004 0.00064 2.07951 R15 2.07075 0.00039 0.00051 0.00096 0.00148 2.07222 A1 2.12494 0.00013 -0.00043 0.00031 -0.00013 2.12481 A2 2.12608 -0.00008 0.00027 -0.00023 0.00002 2.12610 A3 2.03215 -0.00004 0.00016 -0.00003 0.00012 2.03227 A4 2.07850 0.00055 -0.00050 0.00107 0.00057 2.07907 A5 2.18445 -0.00039 0.00161 -0.00086 0.00074 2.18520 A6 2.02011 -0.00017 -0.00108 -0.00020 -0.00128 2.01882 A7 1.90588 0.00071 -0.00068 0.00129 0.00062 1.90650 A8 1.92588 -0.00175 0.00445 -0.00584 -0.00138 1.92449 A9 1.86409 -0.00021 -0.00172 -0.00109 -0.00281 1.86127 A10 0.73892 -0.00285 -0.00093 -0.00173 -0.00265 0.73627 A11 2.12848 -0.00020 0.00003 -0.00079 -0.00077 2.12771 A12 2.12166 0.00008 -0.00005 0.00036 0.00030 2.12196 A13 2.03304 0.00012 0.00005 0.00041 0.00045 2.03349 A14 2.07303 0.00025 -0.00088 0.00025 -0.00066 2.07237 A15 2.19378 -0.00033 0.00169 -0.00095 0.00071 2.19449 A16 2.01598 0.00009 -0.00069 0.00094 0.00022 2.01620 A17 2.42978 0.00353 0.00003 0.00843 0.00844 2.43822 A18 1.52217 -0.00089 -0.00261 0.00651 0.00387 1.52603 A19 1.73403 -0.00226 0.00589 -0.01135 -0.00547 1.72856 A20 1.90521 -0.00043 -0.00061 -0.00035 -0.00101 1.90420 A21 1.92411 -0.00053 -0.00153 -0.00153 -0.00308 1.92103 A22 1.86741 0.00027 -0.00286 -0.00114 -0.00401 1.86340 D1 -0.00812 -0.00002 0.00153 -0.00256 -0.00102 -0.00914 D2 -3.13212 -0.00010 0.00001 -0.00311 -0.00311 -3.13523 D3 3.12630 0.00042 -0.00236 0.00791 0.00555 3.13185 D4 0.00230 0.00034 -0.00388 0.00735 0.00347 0.00577 D5 -2.07595 0.00059 0.01313 -0.00092 0.01221 -2.06374 D6 -0.03210 -0.00026 0.01323 -0.00487 0.00836 -0.02374 D7 1.08271 0.00050 0.01165 -0.00147 0.01018 1.09288 D8 3.12656 -0.00035 0.01174 -0.00542 0.00632 3.13289 D9 2.17197 0.00153 0.00174 -0.00026 0.00148 2.17346 D10 -2.04164 0.00130 0.00236 -0.00254 -0.00018 -2.04181 D11 0.37276 -0.00037 0.01669 -0.02471 -0.00802 0.36474 D12 2.40658 -0.00035 0.01237 -0.01258 -0.00017 2.40641 D13 -2.01309 -0.00021 0.00909 -0.01269 -0.00363 -2.01673 D14 0.01754 -0.00022 -0.00025 -0.00092 -0.00116 0.01638 D15 3.12767 0.00011 0.00335 0.00924 0.01259 3.14027 D16 -3.12678 -0.00051 0.00280 -0.00898 -0.00618 -3.13296 D17 -0.01665 -0.00018 0.00640 0.00118 0.00758 -0.00907 D18 -2.18226 -0.00006 -0.04177 -0.00795 -0.04971 -2.23197 D19 2.20018 -0.00065 -0.03647 -0.02507 -0.06153 2.13864 D20 0.15371 -0.00042 -0.03170 -0.02259 -0.05430 0.09941 D21 0.92877 0.00027 -0.03828 0.00191 -0.03636 0.89242 D22 -0.97197 -0.00033 -0.03298 -0.01521 -0.04818 -1.02015 D23 -3.01844 -0.00010 -0.02821 -0.01273 -0.04095 -3.05939 Item Value Threshold Converged? Maximum Force 0.003525 0.000450 NO RMS Force 0.000905 0.000300 NO Maximum Displacement 0.099047 0.001800 NO RMS Displacement 0.030487 0.001200 NO Predicted change in Energy=-8.240507D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.606179 -0.311220 0.479381 2 6 0 0.337188 0.034021 0.261220 3 1 0 1.976236 -0.527629 1.477972 4 1 0 2.326761 -0.391986 -0.332691 5 1 0 -0.349835 0.092647 1.106429 6 6 0 -0.259537 0.342489 -1.087642 7 1 0 -0.616508 1.383820 -1.096720 8 1 0 0.507935 0.266222 -1.869588 9 6 0 -3.264487 -1.126964 0.230365 10 6 0 -2.676338 -0.288926 -0.624965 11 1 0 -4.150823 -0.845628 0.792307 12 1 0 -2.883467 -2.132865 0.395705 13 1 0 -3.093153 0.713187 -0.748952 14 6 0 -1.452534 -0.585889 -1.441748 15 1 0 -1.689399 -0.450203 -2.507783 16 1 0 -1.160185 -1.634992 -1.313731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333089 0.000000 3 H 1.086719 2.117172 0.000000 4 H 1.088679 2.119579 1.849261 0.000000 5 H 2.093391 1.090786 2.435855 3.077353 0.000000 6 C 2.522656 1.506871 3.512572 2.792551 2.210095 7 H 3.208986 2.139039 4.123711 3.521371 2.567509 8 H 2.656546 2.150213 3.740624 2.470509 3.102028 9 C 4.944778 3.784296 5.420415 5.667387 3.278740 10 C 4.422672 3.157682 5.111337 5.012688 2.925054 11 H 5.790215 4.604137 6.173501 6.590182 3.927664 12 H 4.845855 3.884083 5.231137 5.541452 3.446350 13 H 4.964064 3.639911 5.674286 5.547085 3.369467 14 C 3.622417 2.547056 4.503845 3.943435 2.858245 15 H 4.450089 3.465386 5.415636 4.567707 3.892511 16 H 3.552519 2.740110 4.342464 3.829660 3.081977 6 7 8 9 10 6 C 0.000000 7 H 1.100854 0.000000 8 H 1.098304 1.763724 0.000000 9 C 3.595296 3.882909 4.536732 0.000000 10 C 2.540410 2.695094 3.463650 1.334097 0.000000 11 H 4.481957 4.585874 5.479592 1.086518 2.119595 12 H 3.900347 4.442241 4.731679 1.088279 2.117730 13 H 2.877761 2.589298 3.797821 2.091548 1.092400 14 C 1.552585 2.167426 2.180042 2.524261 1.501005 15 H 2.165563 2.550653 2.397673 3.230536 2.131915 16 H 2.184655 3.075045 2.589637 2.659024 2.141264 11 12 13 14 15 11 H 0.000000 12 H 1.849450 0.000000 13 H 2.433937 3.074772 0.000000 14 C 3.512724 2.795879 2.204358 0.000000 15 H 4.135887 3.561937 2.533276 1.100430 0.000000 16 H 3.741979 2.477852 3.093426 1.096574 1.763392 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 2.600352 -0.659597 -0.176191 2 6 0 1.383942 -0.406567 0.306976 3 1 0 3.041240 -1.651501 -0.124208 4 1 0 3.204730 0.115609 -0.644171 5 1 0 0.812764 -1.218569 0.758885 6 6 0 0.695826 0.933490 0.269512 7 1 0 0.505887 1.272551 1.299483 8 1 0 1.350285 1.684391 -0.193200 9 6 0 -2.334957 -0.960569 -0.121697 10 6 0 -1.722916 0.156740 0.274334 11 1 0 -3.098792 -1.442091 0.482632 12 1 0 -2.098518 -1.433394 -1.072951 13 1 0 -1.990476 0.587485 1.241913 14 6 0 -0.658622 0.890769 -0.488224 15 1 0 -0.988795 1.926135 -0.661278 16 1 0 -0.520077 0.433780 -1.475362 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1815428 1.8535976 1.6108134 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 215.7702900361 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=19758990. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611128001 A.U. after 11 cycles Convg = 0.3685D-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 0.000388925 -0.000249669 -0.000333972 2 6 -0.000542145 0.000843898 -0.001045174 3 1 0.000149297 -0.000076929 0.000124362 4 1 0.000035201 0.000206084 0.000006070 5 1 -0.000033007 0.000065127 -0.000315006 6 6 0.000727522 -0.001700382 0.000673471 7 1 -0.000000023 0.000025208 -0.000772344 8 1 -0.000003330 -0.000410116 0.001355860 9 6 0.000332972 -0.000388803 -0.000422714 10 6 -0.002360833 0.000050890 0.001672384 11 1 -0.000072862 0.000195691 0.000222994 12 1 -0.000098075 -0.000131867 -0.000115484 13 1 -0.000000844 -0.000080333 -0.000249811 14 6 0.000609934 0.001050632 -0.001188397 15 1 0.000088562 0.000469851 0.000287138 16 1 0.000778706 0.000130717 0.000100624 ------------------------------------------------------------------- Cartesian Forces: Max 0.002360833 RMS 0.000676118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002524497 RMS 0.000705775 Search for a local minimum. Step number 24 out of a maximum of 70 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 21 22 23 24 DE= -1.08D-04 DEPred=-8.24D-05 R= 1.31D+00 SS= 1.41D+00 RLast= 1.24D-01 DXNew= 2.4093D+00 3.7300D-01 Trust test= 1.31D+00 RLast= 1.24D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 -1 1 0 1 0 -1 0 0 ITU= 1 0 0 0 Eigenvalues --- 0.00287 0.00728 0.02138 0.02155 0.02261 Eigenvalues --- 0.02285 0.02302 0.02332 0.02800 0.05219 Eigenvalues --- 0.05323 0.06870 0.09360 0.10204 0.13149 Eigenvalues --- 0.13982 0.15611 0.15990 0.16005 0.16011 Eigenvalues --- 0.16028 0.16123 0.16851 0.22067 0.22845 Eigenvalues --- 0.30204 0.33758 0.36225 0.36550 0.36728 Eigenvalues --- 0.36742 0.36935 0.36958 0.37087 0.37122 Eigenvalues --- 0.37336 0.43143 0.45429 0.49012 0.51819 Eigenvalues --- 0.61007 1.52043 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 RFO step: Lambda=-5.29737518D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.22026 -0.91625 -1.26289 0.95888 Iteration 1 RMS(Cart)= 0.04801780 RMS(Int)= 0.00101214 Iteration 2 RMS(Cart)= 0.00186535 RMS(Int)= 0.00009753 Iteration 3 RMS(Cart)= 0.00000184 RMS(Int)= 0.00009753 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009753 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.51917 0.00054 -0.00081 0.00082 0.00001 2.51918 R2 2.05360 0.00018 0.00044 0.00003 0.00047 2.05407 R3 2.05731 0.00000 0.00041 -0.00009 0.00032 2.05762 R4 2.06129 -0.00022 -0.00009 -0.00015 -0.00024 2.06104 R5 2.84757 -0.00156 0.00127 -0.00158 -0.00031 2.84727 R6 2.08031 0.00003 0.00024 0.00013 0.00037 2.08068 R7 2.07549 -0.00174 0.00158 -0.00267 -0.00108 2.07441 R8 4.11968 0.00020 0.00130 -0.00113 0.00017 4.11985 R9 2.52108 -0.00007 -0.00117 -0.00046 -0.00163 2.51945 R10 2.05322 0.00022 0.00045 0.00009 0.00054 2.05376 R11 2.05655 0.00007 0.00042 -0.00011 0.00031 2.05686 R12 2.06434 -0.00005 0.00071 -0.00033 0.00038 2.06472 R13 2.83649 0.00232 0.00382 0.00147 0.00529 2.84178 R14 2.07951 -0.00024 0.00013 -0.00017 -0.00003 2.07948 R15 2.07222 0.00010 0.00190 -0.00046 0.00144 2.07366 A1 2.12481 0.00015 0.00029 0.00048 0.00076 2.12557 A2 2.12610 -0.00010 -0.00035 -0.00035 -0.00071 2.12539 A3 2.03227 -0.00005 0.00007 -0.00013 -0.00007 2.03220 A4 2.07907 0.00049 0.00103 0.00012 0.00116 2.08023 A5 2.18520 -0.00049 -0.00024 -0.00154 -0.00178 2.18342 A6 2.01882 0.00000 -0.00079 0.00137 0.00059 2.01941 A7 1.90650 0.00047 0.00020 0.00201 0.00219 1.90869 A8 1.92449 -0.00151 -0.00713 -0.00058 -0.00772 1.91678 A9 1.86127 -0.00012 -0.00087 0.00081 -0.00006 1.86121 A10 0.73627 -0.00050 -0.00199 0.00098 -0.00101 0.73526 A11 2.12771 -0.00012 -0.00099 -0.00018 -0.00118 2.12653 A12 2.12196 0.00008 0.00045 0.00024 0.00068 2.12264 A13 2.03349 0.00004 0.00050 0.00003 0.00052 2.03401 A14 2.07237 0.00038 -0.00039 0.00088 0.00046 2.07283 A15 2.19449 -0.00045 -0.00121 -0.00035 -0.00159 2.19291 A16 2.01620 0.00007 0.00180 -0.00053 0.00124 2.01744 A17 2.43822 0.00252 0.00817 0.01063 0.01874 2.45696 A18 1.52603 -0.00080 0.01582 0.00085 0.01627 1.54231 A19 1.72856 -0.00166 -0.01677 -0.01124 -0.02783 1.70073 A20 1.90420 -0.00031 -0.00091 -0.00111 -0.00243 1.90176 A21 1.92103 -0.00031 -0.00172 -0.00083 -0.00235 1.91869 A22 1.86340 0.00035 -0.00300 0.00197 -0.00093 1.86247 D1 -0.00914 0.00002 -0.00475 0.00752 0.00276 -0.00638 D2 -3.13523 0.00002 -0.00592 0.01111 0.00519 -3.13003 D3 3.13185 0.00019 0.00794 -0.01187 -0.00394 3.12791 D4 0.00577 0.00018 0.00677 -0.00828 -0.00151 0.00426 D5 -2.06374 0.00047 -0.00004 -0.00608 -0.00611 -2.06985 D6 -0.02374 -0.00027 -0.00510 -0.00424 -0.00934 -0.03308 D7 1.09288 0.00046 -0.00118 -0.00258 -0.00376 1.08912 D8 3.13289 -0.00028 -0.00624 -0.00075 -0.00699 3.12589 D9 2.17346 0.00142 0.00319 0.00024 0.00341 2.17687 D10 -2.04181 0.00109 -0.00098 0.00280 0.00185 -2.03996 D11 0.36474 -0.00044 -0.05562 -0.02127 -0.07715 0.28759 D12 2.40641 -0.00060 -0.03243 -0.01613 -0.04832 2.35808 D13 -2.01673 -0.00037 -0.03312 -0.01401 -0.04712 -2.06384 D14 0.01638 -0.00023 -0.00151 -0.00644 -0.00795 0.00843 D15 3.14027 -0.00010 0.01192 -0.00663 0.00529 -3.13763 D16 -3.13296 -0.00023 -0.00654 0.00915 0.00262 -3.13034 D17 -0.00907 -0.00010 0.00690 0.00896 0.01586 0.00678 D18 -2.23197 -0.00001 -0.02347 0.00426 -0.01916 -2.25113 D19 2.13864 -0.00018 -0.05580 -0.00406 -0.05992 2.07872 D20 0.09941 -0.00025 -0.05073 -0.00532 -0.05605 0.04336 D21 0.89242 0.00011 -0.01045 0.00409 -0.00630 0.88612 D22 -1.02015 -0.00006 -0.04277 -0.00423 -0.04706 -1.06721 D23 -3.05939 -0.00012 -0.03770 -0.00549 -0.04318 -3.10258 Item Value Threshold Converged? Maximum Force 0.002524 0.000450 NO RMS Force 0.000706 0.000300 NO Maximum Displacement 0.162070 0.001800 NO RMS Displacement 0.048134 0.001200 NO Predicted change in Energy=-7.193478D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.601193 -0.303397 0.487179 2 6 0 0.340946 0.065504 0.257345 3 1 0 1.967060 -0.496320 1.492377 4 1 0 2.317185 -0.434015 -0.322687 5 1 0 -0.344256 0.171330 1.099265 6 6 0 -0.247853 0.337570 -1.102608 7 1 0 -0.584656 1.384691 -1.151690 8 1 0 0.524923 0.219480 -1.873246 9 6 0 -3.276944 -1.155910 0.216184 10 6 0 -2.668038 -0.287906 -0.592096 11 1 0 -4.153662 -0.881032 0.796655 12 1 0 -2.918747 -2.177370 0.330318 13 1 0 -3.060978 0.729110 -0.663188 14 6 0 -1.456806 -0.576701 -1.435271 15 1 0 -1.715408 -0.430012 -2.494758 16 1 0 -1.165926 -1.628938 -1.324221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333092 0.000000 3 H 1.086969 2.117829 0.000000 4 H 1.088847 2.119310 1.849575 0.000000 5 H 2.093989 1.090657 2.437720 3.077606 0.000000 6 C 2.521355 1.506710 3.512144 2.789809 2.210243 7 H 3.211459 2.140648 4.128020 3.523580 2.568431 8 H 2.646387 2.144055 3.730891 2.458351 3.097356 9 C 4.959480 3.818728 5.437216 5.666198 3.337973 10 C 4.403568 3.146496 5.086512 4.994634 2.910595 11 H 5.792046 4.624747 6.172137 6.582143 3.963661 12 H 4.895533 3.957450 5.295982 5.557040 3.568708 13 H 4.911747 3.586202 5.606186 5.513024 3.286022 14 C 3.622412 2.551330 4.505601 3.937157 2.867262 15 H 4.461818 3.471052 5.427911 4.580361 3.893415 16 H 3.563030 2.764625 4.362529 3.816147 3.128801 6 7 8 9 10 6 C 0.000000 7 H 1.101049 0.000000 8 H 1.097730 1.763384 0.000000 9 C 3.625616 3.946410 4.551001 0.000000 10 C 2.551301 2.729690 3.477612 1.333235 0.000000 11 H 4.510824 4.654820 5.498059 1.086802 2.118373 12 H 3.938512 4.509170 4.739141 1.088445 2.117494 13 H 2.874034 2.607795 3.818724 2.091229 1.092601 14 C 1.551813 2.165207 2.180132 2.525013 1.503805 15 H 2.163558 2.524991 2.413960 3.211624 2.132563 16 H 2.181542 3.074021 2.564576 2.655748 2.142595 11 12 13 14 15 11 H 0.000000 12 H 1.850129 0.000000 13 H 2.432623 3.074884 0.000000 14 C 3.513850 2.795840 2.207856 0.000000 15 H 4.120910 3.533036 2.551230 1.100412 0.000000 16 H 3.739524 2.471975 3.096543 1.097335 1.763380 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 2.591714 -0.678724 -0.186443 2 6 0 1.391365 -0.399952 0.322067 3 1 0 3.027545 -1.671868 -0.114215 4 1 0 3.184988 0.074676 -0.702198 5 1 0 0.827693 -1.190317 0.819187 6 6 0 0.711536 0.942865 0.252431 7 1 0 0.547120 1.322095 1.272951 8 1 0 1.366780 1.666242 -0.249956 9 6 0 -2.360500 -0.942676 -0.137973 10 6 0 -1.708830 0.137128 0.294305 11 1 0 -3.112586 -1.439719 0.469031 12 1 0 -2.163883 -1.373565 -1.117967 13 1 0 -1.935594 0.524338 1.290510 14 6 0 -0.659368 0.892969 -0.473005 15 1 0 -1.003435 1.926971 -0.625860 16 1 0 -0.534128 0.451480 -1.469773 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1616424 1.8449216 1.6067337 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 215.5887154254 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=19758990. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611272739 A.U. after 11 cycles Convg = 0.9440D-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 0.000364125 -0.000656239 -0.000185794 2 6 -0.001003306 0.000519662 -0.000940849 3 1 0.000114891 0.000166407 -0.000015079 4 1 0.000004345 0.000318509 0.000091281 5 1 0.000067815 0.000016718 -0.000097007 6 6 0.000185777 -0.000861916 0.001105565 7 1 0.000170545 0.000060632 -0.000406116 8 1 -0.000416376 -0.000369204 0.000415092 9 6 0.000286219 -0.000572141 0.000772859 10 6 -0.000608152 0.000684273 0.000082820 11 1 -0.000055230 -0.000025485 0.000008219 12 1 -0.000240908 -0.000032414 -0.000231407 13 1 0.000072182 -0.000137411 -0.000323016 14 6 0.000587980 0.000006301 -0.000453376 15 1 0.000187252 0.000519197 0.000114311 16 1 0.000282841 0.000363109 0.000062498 ------------------------------------------------------------------- Cartesian Forces: Max 0.001105565 RMS 0.000427817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001274138 RMS 0.000346977 Search for a local minimum. Step number 25 out of a maximum of 70 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 21 22 23 24 25 DE= -1.45D-04 DEPred=-7.19D-05 R= 2.01D+00 SS= 1.41D+00 RLast= 1.54D-01 DXNew= 2.4093D+00 4.6325D-01 Trust test= 2.01D+00 RLast= 1.54D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 -1 1 0 1 0 -1 0 ITU= 0 1 0 0 0 Eigenvalues --- 0.00377 0.00521 0.02147 0.02158 0.02253 Eigenvalues --- 0.02262 0.02294 0.02353 0.02988 0.05137 Eigenvalues --- 0.05413 0.06892 0.09701 0.10177 0.13302 Eigenvalues --- 0.13730 0.15600 0.15970 0.16005 0.16007 Eigenvalues --- 0.16022 0.16207 0.16836 0.20673 0.22291 Eigenvalues --- 0.27515 0.33338 0.36217 0.36549 0.36727 Eigenvalues --- 0.36739 0.36940 0.36956 0.37027 0.37122 Eigenvalues --- 0.37340 0.42795 0.45733 0.47620 0.49218 Eigenvalues --- 0.58509 1.51246 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-1.63221711D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.09088 0.56797 -0.79445 -0.46787 0.60347 Iteration 1 RMS(Cart)= 0.02427379 RMS(Int)= 0.00026656 Iteration 2 RMS(Cart)= 0.00053219 RMS(Int)= 0.00009804 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00009804 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.51918 0.00048 0.00009 0.00065 0.00074 2.51992 R2 2.05407 0.00000 0.00023 -0.00005 0.00018 2.05425 R3 2.05762 -0.00011 0.00010 -0.00019 -0.00009 2.05754 R4 2.06104 -0.00011 -0.00049 0.00030 -0.00019 2.06085 R5 2.84727 -0.00127 -0.00044 -0.00270 -0.00313 2.84414 R6 2.08068 0.00002 0.00001 0.00014 0.00016 2.08084 R7 2.07441 -0.00028 -0.00051 -0.00078 -0.00129 2.07312 R8 4.11985 -0.00076 -0.00146 -0.00894 -0.01040 4.10945 R9 2.51945 0.00075 -0.00052 0.00104 0.00052 2.51997 R10 2.05376 0.00004 0.00029 0.00004 0.00032 2.05408 R11 2.05686 -0.00007 0.00017 -0.00021 -0.00004 2.05683 R12 2.06472 -0.00013 -0.00002 -0.00021 -0.00023 2.06448 R13 2.84178 0.00059 0.00418 -0.00135 0.00283 2.84461 R14 2.07948 -0.00008 -0.00048 0.00022 -0.00026 2.07921 R15 2.07366 -0.00027 0.00057 -0.00090 -0.00033 2.07334 A1 2.12557 0.00011 0.00056 0.00024 0.00080 2.12638 A2 2.12539 -0.00007 -0.00043 -0.00021 -0.00064 2.12475 A3 2.03220 -0.00004 -0.00012 -0.00002 -0.00014 2.03205 A4 2.08023 0.00023 0.00111 -0.00033 0.00078 2.08101 A5 2.18342 -0.00042 -0.00170 -0.00075 -0.00245 2.18097 A6 2.01941 0.00019 0.00058 0.00110 0.00168 2.02109 A7 1.90869 0.00019 0.00120 0.00220 0.00338 1.91207 A8 1.91678 -0.00035 -0.00780 0.00343 -0.00438 1.91240 A9 1.86121 -0.00023 0.00065 -0.00045 0.00020 1.86141 A10 0.73526 -0.00067 -0.00052 0.00204 0.00151 0.73677 A11 2.12653 0.00002 -0.00066 0.00036 -0.00028 2.12625 A12 2.12264 0.00003 0.00034 -0.00003 0.00032 2.12296 A13 2.03401 -0.00004 0.00028 -0.00033 -0.00004 2.03397 A14 2.07283 0.00041 0.00067 0.00161 0.00227 2.07510 A15 2.19291 -0.00034 -0.00203 -0.00001 -0.00205 2.19086 A16 2.01744 -0.00007 0.00139 -0.00160 -0.00022 2.01723 A17 2.45696 0.00073 0.00670 0.00150 0.00807 2.46503 A18 1.54231 -0.00043 0.00964 0.00048 0.00971 1.55201 A19 1.70073 -0.00060 -0.01505 -0.00362 -0.01855 1.68217 A20 1.90176 0.00001 -0.00014 0.00110 0.00053 1.90230 A21 1.91869 0.00000 -0.00007 -0.00039 -0.00033 1.91836 A22 1.86247 0.00025 0.00085 0.00190 0.00290 1.86537 D1 -0.00638 -0.00013 -0.00296 -0.00090 -0.00386 -0.01024 D2 -3.13003 -0.00021 -0.00212 -0.00238 -0.00449 -3.13453 D3 3.12791 0.00032 0.00615 0.00110 0.00725 3.13516 D4 0.00426 0.00024 0.00699 -0.00038 0.00661 0.01087 D5 -2.06985 0.00034 -0.01049 0.00334 -0.00714 -2.07699 D6 -0.03308 -0.00003 -0.01351 0.00605 -0.00747 -0.04054 D7 1.08912 0.00026 -0.00967 0.00192 -0.00775 1.08137 D8 3.12589 -0.00011 -0.01269 0.00462 -0.00808 3.11782 D9 2.17687 0.00051 -0.00025 0.00016 -0.00011 2.17676 D10 -2.03996 0.00041 -0.00270 0.00436 0.00168 -2.03828 D11 0.28759 -0.00024 -0.04189 -0.01026 -0.05236 0.23524 D12 2.35808 -0.00034 -0.02600 -0.00676 -0.03248 2.32560 D13 -2.06384 -0.00015 -0.02373 -0.00482 -0.02861 -2.09246 D14 0.00843 0.00002 -0.00124 -0.00046 -0.00170 0.00673 D15 -3.13763 0.00004 0.00428 -0.00267 0.00161 -3.13602 D16 -3.13034 -0.00029 -0.00661 0.00000 -0.00662 -3.13696 D17 0.00678 -0.00028 -0.00109 -0.00222 -0.00330 0.00348 D18 -2.25113 0.00006 0.02010 0.00252 0.02268 -2.22845 D19 2.07872 0.00018 -0.00163 -0.00125 -0.00295 2.07577 D20 0.04336 -0.00013 -0.00262 -0.00396 -0.00657 0.03679 D21 0.88612 0.00008 0.02546 0.00037 0.02590 0.91202 D22 -1.06721 0.00020 0.00374 -0.00340 0.00027 -1.06694 D23 -3.10258 -0.00011 0.00274 -0.00610 -0.00335 -3.10593 Item Value Threshold Converged? Maximum Force 0.001274 0.000450 NO RMS Force 0.000347 0.000300 NO Maximum Displacement 0.083007 0.001800 NO RMS Displacement 0.024322 0.001200 NO Predicted change in Energy=-2.687908D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.586876 -0.309657 0.493525 2 6 0 0.333773 0.079349 0.255646 3 1 0 1.950485 -0.486762 1.502549 4 1 0 2.301761 -0.463505 -0.313171 5 1 0 -0.349985 0.215255 1.094284 6 6 0 -0.245163 0.335744 -1.109738 7 1 0 -0.569085 1.385706 -1.181460 8 1 0 0.531926 0.193810 -1.870985 9 6 0 -3.265950 -1.167426 0.219091 10 6 0 -2.662308 -0.287461 -0.580618 11 1 0 -4.137472 -0.900145 0.811141 12 1 0 -2.911427 -2.192395 0.310863 13 1 0 -3.053365 0.731166 -0.635189 14 6 0 -1.458563 -0.568390 -1.439697 15 1 0 -1.726176 -0.407549 -2.494739 16 1 0 -1.167293 -1.621656 -1.341946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333484 0.000000 3 H 1.087064 2.118728 0.000000 4 H 1.088801 2.119250 1.849534 0.000000 5 H 2.094725 1.090554 2.439605 3.077889 0.000000 6 C 2.518603 1.505052 3.510190 2.785703 2.209801 7 H 3.213720 2.141727 4.130166 3.523530 2.568456 8 H 2.637671 2.138908 3.722395 2.447686 3.093711 9 C 4.935686 3.809697 5.414957 5.637217 3.343744 10 C 4.382903 3.132154 5.065290 4.974384 2.899113 11 H 5.763481 4.610858 6.141022 6.551218 3.958453 12 H 4.879836 3.961716 5.288429 5.527731 3.601599 13 H 4.887652 3.562465 5.576001 5.496209 3.250462 14 C 3.616489 2.550730 4.503897 3.926844 2.874736 15 H 4.462692 3.470602 5.431613 4.581118 3.893953 16 H 3.560301 2.774692 4.370317 3.799214 3.158711 6 7 8 9 10 6 C 0.000000 7 H 1.101131 0.000000 8 H 1.097046 1.763033 0.000000 9 C 3.626356 3.969018 4.543703 0.000000 10 C 2.551654 2.746285 3.478476 1.333512 0.000000 11 H 4.513010 4.682836 5.494890 1.086974 2.118604 12 H 3.939360 4.529503 4.723464 1.088426 2.117916 13 H 2.875335 2.626496 3.830177 2.092758 1.092477 14 C 1.548764 2.162486 2.174627 2.525286 1.505303 15 H 2.159655 2.505858 2.418620 3.211416 2.134157 16 H 2.176157 3.070478 2.542271 2.654717 2.143540 11 12 13 14 15 11 H 0.000000 12 H 1.850236 0.000000 13 H 2.434817 3.076096 0.000000 14 C 3.514667 2.795115 2.208952 0.000000 15 H 4.121388 3.530141 2.552652 1.100273 0.000000 16 H 3.738760 2.469721 3.097184 1.097162 1.765032 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 2.576365 -0.689963 -0.193466 2 6 0 1.386895 -0.395059 0.332244 3 1 0 3.011955 -1.682065 -0.105706 4 1 0 3.164883 0.051875 -0.730878 5 1 0 0.829351 -1.171495 0.857220 6 6 0 0.715045 0.948932 0.245711 7 1 0 0.563890 1.351339 1.259472 8 1 0 1.371404 1.654864 -0.278085 9 6 0 -2.352484 -0.945196 -0.145447 10 6 0 -1.700850 0.129529 0.300195 11 1 0 -3.098825 -1.454448 0.458828 12 1 0 -2.165030 -1.356715 -1.135489 13 1 0 -1.921168 0.502190 1.303235 14 6 0 -0.659820 0.901254 -0.465725 15 1 0 -1.008953 1.935768 -0.601693 16 1 0 -0.538420 0.471704 -1.467979 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0902108 1.8581803 1.6148637 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 215.7349625249 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=19758990. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611309319 A.U. after 11 cycles Convg = 0.4503D-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 0.000172804 0.000073149 0.000037619 2 6 -0.000384107 0.000290688 -0.000115790 3 1 -0.000003323 -0.000002657 -0.000080528 4 1 -0.000056500 0.000030214 0.000041575 5 1 0.000098668 -0.000166385 -0.000019842 6 6 0.000596585 0.000084396 0.000517862 7 1 0.000313777 0.000115403 -0.000055343 8 1 -0.000210169 -0.000118370 -0.000202742 9 6 0.000043373 -0.000165715 0.000420659 10 6 -0.000122598 0.000056931 -0.000462554 11 1 0.000037946 -0.000058095 -0.000016695 12 1 -0.000079482 0.000071006 -0.000086618 13 1 0.000046475 -0.000074062 -0.000085128 14 6 -0.000503048 -0.000490708 0.000138865 15 1 0.000104113 0.000231562 0.000021409 16 1 -0.000054515 0.000122642 -0.000052749 ------------------------------------------------------------------- Cartesian Forces: Max 0.000596585 RMS 0.000216688 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001829033 RMS 0.000280808 Search for a local minimum. Step number 26 out of a maximum of 70 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 21 22 23 24 25 26 DE= -3.66D-05 DEPred=-2.69D-05 R= 1.36D+00 SS= 1.41D+00 RLast= 8.36D-02 DXNew= 2.4093D+00 2.5072D-01 Trust test= 1.36D+00 RLast= 8.36D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 -1 1 0 1 0 -1 ITU= 0 0 1 0 0 0 Eigenvalues --- 0.00309 0.00566 0.02073 0.02158 0.02251 Eigenvalues --- 0.02271 0.02290 0.02347 0.03130 0.05101 Eigenvalues --- 0.05429 0.06629 0.09467 0.10118 0.13260 Eigenvalues --- 0.13637 0.15564 0.15918 0.16003 0.16011 Eigenvalues --- 0.16025 0.16140 0.16872 0.18809 0.22261 Eigenvalues --- 0.27261 0.32889 0.36198 0.36548 0.36730 Eigenvalues --- 0.36742 0.36932 0.36942 0.37009 0.37124 Eigenvalues --- 0.37391 0.42414 0.45875 0.46892 0.49259 Eigenvalues --- 0.56441 1.63597 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-5.30199389D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.92542 0.16788 -0.19582 0.01125 0.09127 Iteration 1 RMS(Cart)= 0.00328612 RMS(Int)= 0.00000810 Iteration 2 RMS(Cart)= 0.00001014 RMS(Int)= 0.00000502 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000502 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.51992 0.00007 0.00015 -0.00011 0.00004 2.51996 R2 2.05425 -0.00007 -0.00002 -0.00013 -0.00015 2.05410 R3 2.05754 -0.00007 -0.00003 -0.00010 -0.00013 2.05740 R4 2.06085 -0.00010 -0.00014 -0.00020 -0.00034 2.06051 R5 2.84414 -0.00023 -0.00022 -0.00052 -0.00074 2.84340 R6 2.08084 0.00002 -0.00007 0.00005 -0.00002 2.08082 R7 2.07312 -0.00023 -0.00061 0.00001 -0.00059 2.07252 R8 4.10945 0.00056 0.00017 -0.00025 -0.00008 4.10937 R9 2.51997 0.00029 0.00001 0.00037 0.00038 2.52035 R10 2.05408 -0.00005 0.00000 -0.00008 -0.00009 2.05400 R11 2.05683 -0.00010 -0.00002 -0.00017 -0.00019 2.05664 R12 2.06448 -0.00008 -0.00013 -0.00011 -0.00025 2.06424 R13 2.84461 -0.00011 0.00058 -0.00024 0.00034 2.84495 R14 2.07921 -0.00001 -0.00019 -0.00002 -0.00020 2.07901 R15 2.07334 -0.00014 -0.00016 -0.00023 -0.00039 2.07295 A1 2.12638 0.00005 0.00011 0.00025 0.00036 2.12673 A2 2.12475 -0.00004 -0.00006 -0.00033 -0.00039 2.12436 A3 2.03205 0.00000 -0.00005 0.00008 0.00003 2.03209 A4 2.08101 -0.00002 0.00011 -0.00022 -0.00011 2.08090 A5 2.18097 -0.00016 -0.00042 -0.00067 -0.00109 2.17987 A6 2.02109 0.00018 0.00031 0.00088 0.00119 2.02228 A7 1.91207 -0.00021 0.00015 -0.00068 -0.00053 1.91154 A8 1.91240 0.00015 -0.00102 0.00023 -0.00079 1.91161 A9 1.86141 -0.00017 0.00052 -0.00030 0.00022 1.86164 A10 0.73677 0.00183 0.00021 0.00093 0.00115 0.73792 A11 2.12625 0.00007 -0.00001 0.00040 0.00039 2.12663 A12 2.12296 -0.00005 0.00002 -0.00039 -0.00038 2.12259 A13 2.03397 -0.00002 0.00000 -0.00001 -0.00002 2.03396 A14 2.07510 0.00011 0.00017 0.00057 0.00075 2.07585 A15 2.19086 -0.00007 -0.00036 -0.00048 -0.00082 2.19004 A16 2.01723 -0.00004 0.00016 -0.00010 0.00007 2.01730 A17 2.46503 0.00047 0.00050 0.00098 0.00147 2.46650 A18 1.55201 -0.00026 0.00002 -0.00159 -0.00159 1.55042 A19 1.68217 -0.00017 -0.00137 -0.00068 -0.00205 1.68012 A20 1.90230 -0.00004 -0.00001 0.00021 0.00018 1.90248 A21 1.91836 -0.00012 0.00037 0.00026 0.00063 1.91899 A22 1.86537 0.00008 0.00077 0.00081 0.00160 1.86698 D1 -0.01024 0.00001 0.00056 -0.00087 -0.00031 -0.01055 D2 -3.13453 0.00000 0.00136 -0.00056 0.00080 -3.13373 D3 3.13516 0.00002 -0.00089 0.00042 -0.00047 3.13469 D4 0.01087 0.00001 -0.00008 0.00073 0.00064 0.01151 D5 -2.07699 0.00026 -0.00368 0.00676 0.00307 -2.07392 D6 -0.04054 0.00003 -0.00356 0.00614 0.00258 -0.03796 D7 1.08137 0.00025 -0.00290 0.00707 0.00416 1.08553 D8 3.11782 0.00002 -0.00278 0.00645 0.00367 3.12149 D9 2.17676 0.00026 -0.00050 0.00014 -0.00036 2.17640 D10 -2.03828 0.00000 -0.00057 -0.00072 -0.00129 -2.03957 D11 0.23524 0.00000 -0.00268 0.00091 -0.00177 0.23346 D12 2.32560 -0.00011 -0.00241 -0.00032 -0.00271 2.32289 D13 -2.09246 -0.00006 -0.00161 0.00031 -0.00131 -2.09376 D14 0.00673 0.00003 -0.00041 0.00164 0.00123 0.00795 D15 -3.13602 -0.00002 -0.00157 -0.00004 -0.00161 -3.13762 D16 -3.13696 -0.00005 0.00042 -0.00160 -0.00118 -3.13814 D17 0.00348 -0.00011 -0.00074 -0.00327 -0.00401 -0.00053 D18 -2.22845 0.00001 0.01032 -0.00186 0.00846 -2.21999 D19 2.07577 0.00012 0.00993 -0.00014 0.00978 2.08556 D20 0.03679 0.00011 0.00878 -0.00139 0.00738 0.04417 D21 0.91202 -0.00004 0.00920 -0.00349 0.00572 0.91774 D22 -1.06694 0.00007 0.00881 -0.00177 0.00704 -1.05990 D23 -3.10593 0.00006 0.00766 -0.00302 0.00464 -3.10129 Item Value Threshold Converged? Maximum Force 0.001829 0.000450 NO RMS Force 0.000281 0.000300 YES Maximum Displacement 0.011142 0.001800 NO RMS Displacement 0.003286 0.001200 NO Predicted change in Energy=-5.040097D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.586640 -0.309803 0.493480 2 6 0 0.333275 0.078986 0.256496 3 1 0 1.950949 -0.488203 1.501938 4 1 0 2.300967 -0.462260 -0.313878 5 1 0 -0.350178 0.213115 1.095435 6 6 0 -0.244865 0.335587 -1.108757 7 1 0 -0.565919 1.386392 -1.180855 8 1 0 0.532331 0.191325 -1.869004 9 6 0 -3.264654 -1.166755 0.220898 10 6 0 -2.665138 -0.287582 -0.583109 11 1 0 -4.136601 -0.900856 0.812859 12 1 0 -2.907123 -2.190403 0.314533 13 1 0 -3.058875 0.729685 -0.641085 14 6 0 -1.459810 -0.567980 -1.440457 15 1 0 -1.724759 -0.404168 -2.495602 16 1 0 -1.168208 -1.620998 -1.343334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333507 0.000000 3 H 1.086985 2.118891 0.000000 4 H 1.088730 2.118982 1.849425 0.000000 5 H 2.094530 1.090374 2.439729 3.077477 0.000000 6 C 2.517558 1.504661 3.509410 2.783820 2.210102 7 H 3.211539 2.140990 4.128694 3.519688 2.569945 8 H 2.635152 2.137754 3.719878 2.444109 3.093088 9 C 4.933935 3.807654 5.413318 5.635462 3.341112 10 C 4.386018 3.135250 5.069116 4.976465 2.902972 11 H 5.762537 4.609710 6.140308 6.550129 3.956992 12 H 4.874688 3.956473 5.282829 5.523186 3.595090 13 H 4.893728 3.568717 5.583380 5.500518 3.258739 14 C 3.617682 2.552130 4.505256 3.927315 2.876133 15 H 4.461936 3.470301 5.431226 4.579276 3.894362 16 H 3.561222 2.775582 4.371263 3.799688 3.159230 6 7 8 9 10 6 C 0.000000 7 H 1.101120 0.000000 8 H 1.096732 1.762920 0.000000 9 C 3.625484 3.970723 4.541934 0.000000 10 C 2.553892 2.750674 3.479466 1.333714 0.000000 11 H 4.512982 4.685742 5.494013 1.086928 2.118971 12 H 3.936241 4.528895 4.719142 1.088326 2.117793 13 H 2.879701 2.633903 3.833324 2.093285 1.092346 14 C 1.550016 2.164718 2.174585 2.525093 1.505485 15 H 2.158856 2.505509 2.416959 3.214372 2.134370 16 H 2.176192 3.071408 2.540211 2.654853 2.144001 11 12 13 14 15 11 H 0.000000 12 H 1.850102 0.000000 13 H 2.436003 3.076223 0.000000 14 C 3.514748 2.794094 2.209058 0.000000 15 H 4.124270 3.533480 2.550436 1.100165 0.000000 16 H 3.738868 2.469123 3.097335 1.096955 1.765827 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 2.576710 -0.689121 -0.192974 2 6 0 1.386824 -0.395458 0.332548 3 1 0 3.013017 -1.680934 -0.106482 4 1 0 3.164721 0.053890 -0.729174 5 1 0 0.829450 -1.172860 0.855898 6 6 0 0.715382 0.948282 0.245739 7 1 0 0.566768 1.351562 1.259516 8 1 0 1.371457 1.652639 -0.279872 9 6 0 -2.350229 -0.947366 -0.145012 10 6 0 -1.703692 0.131228 0.299305 11 1 0 -3.097200 -1.457171 0.457935 12 1 0 -2.159041 -1.360143 -1.133706 13 1 0 -1.927585 0.506591 1.300402 14 6 0 -0.660910 0.901802 -0.465746 15 1 0 -1.007259 1.937395 -0.599735 16 1 0 -0.538836 0.472832 -1.467940 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0864636 1.8581816 1.6144034 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 215.7107441239 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=19758990. SCF Done: E(RB3LYP) = -234.611316300 A.U. after 9 cycles Convg = 0.2505D-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 0.000141418 0.000075570 0.000060730 2 6 -0.000212875 0.000039088 -0.000045573 3 1 0.000011612 0.000018446 -0.000023108 4 1 -0.000006214 0.000008650 0.000019280 5 1 -0.000010329 -0.000096217 0.000027956 6 6 0.000100484 -0.000059927 0.000597122 7 1 0.000154174 0.000056798 -0.000139901 8 1 -0.000100638 -0.000085810 -0.000379421 9 6 0.000017595 -0.000008637 0.000136593 10 6 0.000181208 -0.000125343 -0.000236297 11 1 0.000015114 -0.000025917 -0.000010382 12 1 -0.000019568 0.000029251 -0.000015904 13 1 -0.000004029 -0.000032511 -0.000059566 14 6 -0.000187864 0.000150748 0.000193159 15 1 0.000022416 0.000040886 -0.000032015 16 1 -0.000102504 0.000014925 -0.000092673 ------------------------------------------------------------------- Cartesian Forces: Max 0.000597122 RMS 0.000138189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000512762 RMS 0.000115520 Search for a local minimum. Step number 27 out of a maximum of 70 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 21 22 23 24 25 26 27 DE= -6.98D-06 DEPred=-5.04D-06 R= 1.38D+00 SS= 1.41D+00 RLast= 2.07D-02 DXNew= 2.4093D+00 6.2185D-02 Trust test= 1.38D+00 RLast= 2.07D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 -1 1 0 1 0 ITU= -1 0 0 1 0 0 0 Eigenvalues --- 0.00286 0.00575 0.01166 0.02194 0.02249 Eigenvalues --- 0.02268 0.02292 0.02371 0.03160 0.05142 Eigenvalues --- 0.05410 0.06894 0.09187 0.11245 0.13237 Eigenvalues --- 0.14076 0.15454 0.15955 0.15992 0.16011 Eigenvalues --- 0.16033 0.16152 0.16977 0.19589 0.22578 Eigenvalues --- 0.27510 0.30714 0.36179 0.36565 0.36709 Eigenvalues --- 0.36742 0.36806 0.36941 0.37022 0.37092 Eigenvalues --- 0.37195 0.43720 0.46146 0.49226 0.50385 Eigenvalues --- 0.57128 1.63488 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-1.77345128D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.53102 -0.41756 -0.19099 0.06243 0.01510 Iteration 1 RMS(Cart)= 0.00478739 RMS(Int)= 0.00001398 Iteration 2 RMS(Cart)= 0.00001167 RMS(Int)= 0.00001086 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001086 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.51996 0.00012 0.00011 0.00040 0.00052 2.52048 R2 2.05410 -0.00002 -0.00010 -0.00002 -0.00012 2.05398 R3 2.05740 -0.00002 -0.00011 -0.00004 -0.00015 2.05726 R4 2.06051 0.00002 -0.00019 0.00002 -0.00017 2.06034 R5 2.84340 0.00000 -0.00074 -0.00026 -0.00100 2.84239 R6 2.08082 0.00002 -0.00003 0.00007 0.00004 2.08085 R7 2.07252 0.00023 -0.00042 0.00023 -0.00019 2.07234 R8 4.10937 0.00003 -0.00123 -0.00187 -0.00311 4.10626 R9 2.52035 0.00006 0.00041 -0.00009 0.00032 2.52067 R10 2.05400 -0.00003 -0.00005 -0.00005 -0.00010 2.05389 R11 2.05664 -0.00003 -0.00013 -0.00008 -0.00021 2.05643 R12 2.06424 -0.00003 -0.00020 -0.00006 -0.00026 2.06398 R13 2.84495 -0.00029 0.00008 -0.00059 -0.00051 2.84444 R14 2.07901 0.00003 -0.00014 0.00010 -0.00004 2.07897 R15 2.07295 -0.00005 -0.00038 -0.00008 -0.00046 2.07249 A1 2.12673 0.00001 0.00022 0.00012 0.00034 2.12708 A2 2.12436 0.00000 -0.00023 -0.00004 -0.00026 2.12409 A3 2.03209 -0.00001 0.00000 -0.00008 -0.00008 2.03201 A4 2.08090 -0.00005 -0.00007 -0.00006 -0.00013 2.08077 A5 2.17987 0.00003 -0.00073 0.00002 -0.00071 2.17916 A6 2.02228 0.00002 0.00079 0.00006 0.00085 2.02313 A7 1.91154 -0.00009 -0.00008 0.00026 0.00018 1.91172 A8 1.91161 0.00035 -0.00030 0.00109 0.00079 1.91239 A9 1.86164 -0.00018 0.00019 -0.00076 -0.00057 1.86107 A10 0.73792 0.00051 0.00090 0.00074 0.00164 0.73955 A11 2.12663 0.00003 0.00028 0.00017 0.00045 2.12708 A12 2.12259 -0.00002 -0.00022 -0.00019 -0.00041 2.12218 A13 2.03396 -0.00001 -0.00006 0.00002 -0.00004 2.03392 A14 2.07585 0.00002 0.00063 0.00020 0.00083 2.07668 A15 2.19004 0.00001 -0.00056 -0.00008 -0.00063 2.18940 A16 2.01730 -0.00004 -0.00009 -0.00012 -0.00021 2.01709 A17 2.46650 0.00016 0.00011 0.00093 0.00106 2.46755 A18 1.55042 -0.00007 -0.00106 -0.00027 -0.00129 1.54913 A19 1.68012 -0.00001 -0.00095 -0.00031 -0.00128 1.67885 A20 1.90248 -0.00001 0.00036 0.00015 0.00057 1.90305 A21 1.91899 -0.00008 0.00053 -0.00044 0.00007 1.91906 A22 1.86698 -0.00002 0.00131 -0.00025 0.00105 1.86802 D1 -0.01055 0.00000 -0.00080 0.00048 -0.00032 -0.01087 D2 -3.13373 -0.00004 -0.00044 -0.00067 -0.00111 -3.13484 D3 3.13469 0.00003 0.00080 -0.00053 0.00027 3.13496 D4 0.01151 -0.00001 0.00116 -0.00168 -0.00052 0.01099 D5 -2.07392 0.00018 0.00111 0.00773 0.00884 -2.06507 D6 -0.03796 0.00011 0.00112 0.00759 0.00871 -0.02925 D7 1.08553 0.00014 0.00147 0.00662 0.00809 1.09362 D8 3.12149 0.00007 0.00148 0.00647 0.00795 3.12944 D9 2.17640 0.00020 -0.00049 0.00042 -0.00007 2.17633 D10 -2.03957 0.00017 -0.00063 0.00088 0.00025 -2.03932 D11 0.23346 -0.00003 -0.00078 -0.00161 -0.00237 0.23109 D12 2.32289 -0.00003 -0.00138 -0.00108 -0.00249 2.32040 D13 -2.09376 -0.00006 -0.00023 -0.00137 -0.00159 -2.09536 D14 0.00795 0.00001 0.00109 -0.00008 0.00101 0.00897 D15 -3.13762 0.00000 -0.00127 -0.00056 -0.00183 -3.13945 D16 -3.13814 -0.00001 -0.00149 0.00158 0.00010 -3.13804 D17 -0.00053 -0.00002 -0.00385 0.00111 -0.00274 -0.00327 D18 -2.21999 0.00002 0.00930 0.00020 0.00950 -2.21049 D19 2.08556 0.00002 0.01043 -0.00039 0.01005 2.09561 D20 0.04417 0.00010 0.00834 0.00008 0.00842 0.05259 D21 0.91774 0.00001 0.00701 -0.00026 0.00675 0.92449 D22 -1.05990 0.00001 0.00814 -0.00085 0.00730 -1.05260 D23 -3.10129 0.00009 0.00605 -0.00038 0.00567 -3.09562 Item Value Threshold Converged? Maximum Force 0.000513 0.000450 NO RMS Force 0.000116 0.000300 YES Maximum Displacement 0.016114 0.001800 NO RMS Displacement 0.004788 0.001200 NO Predicted change in Energy=-4.282279D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.586321 -0.308546 0.494618 2 6 0 0.331308 0.075506 0.257104 3 1 0 1.950649 -0.487643 1.502877 4 1 0 2.302030 -0.455628 -0.312408 5 1 0 -0.353508 0.204588 1.095606 6 6 0 -0.244962 0.333562 -1.108080 7 1 0 -0.562233 1.385483 -1.180963 8 1 0 0.531510 0.186519 -1.868391 9 6 0 -3.262043 -1.165076 0.223090 10 6 0 -2.666613 -0.286989 -0.585409 11 1 0 -4.133244 -0.899871 0.816359 12 1 0 -2.901879 -2.187527 0.318409 13 1 0 -3.061824 0.729421 -0.645769 14 6 0 -1.461445 -0.567415 -1.442496 15 1 0 -1.724448 -0.399443 -2.497449 16 1 0 -1.171586 -1.620859 -1.347540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333779 0.000000 3 H 1.086921 2.119281 0.000000 4 H 1.088653 2.119008 1.849258 0.000000 5 H 2.094619 1.090284 2.440121 3.077380 0.000000 6 C 2.516851 1.504130 3.508872 2.782640 2.210124 7 H 3.208363 2.140676 4.126279 3.513984 2.573101 8 H 2.634678 2.137788 3.719395 2.442986 3.093358 9 C 4.930923 3.801627 5.410076 5.634624 3.331192 10 C 4.387980 3.135085 5.071519 4.978994 2.901364 11 H 5.759045 4.603949 6.136366 6.548604 3.947685 12 H 4.868835 3.946970 5.276324 5.520695 3.580565 13 H 4.897255 3.571572 5.587737 5.503308 3.262332 14 C 3.620539 2.552636 4.508211 3.931074 2.874974 15 H 4.463398 3.469765 5.432930 4.581494 3.892862 16 H 3.566758 2.776910 4.376918 3.807266 3.157605 6 7 8 9 10 6 C 0.000000 7 H 1.101141 0.000000 8 H 1.096633 1.762483 0.000000 9 C 3.622251 3.970603 4.537857 0.000000 10 C 2.553950 2.753228 3.478253 1.333883 0.000000 11 H 4.510383 4.686604 5.490725 1.086873 2.119336 12 H 3.930644 4.526418 4.712362 1.088214 2.117612 13 H 2.881865 2.639091 3.834266 2.093830 1.092211 14 C 1.550298 2.165823 2.172941 2.524584 1.505213 15 H 2.157897 2.503965 2.414211 3.217409 2.134530 16 H 2.176174 3.071994 2.537408 2.654171 2.143632 11 12 13 14 15 11 H 0.000000 12 H 1.849939 0.000000 13 H 2.437284 3.076331 0.000000 14 C 3.514464 2.792919 2.208567 0.000000 15 H 4.127233 3.537322 2.547867 1.100142 0.000000 16 H 3.738141 2.467876 3.096659 1.096713 1.766297 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 2.577609 -0.687641 -0.191269 2 6 0 1.384891 -0.396579 0.329954 3 1 0 3.014477 -1.679283 -0.106480 4 1 0 3.167540 0.057943 -0.721601 5 1 0 0.825688 -1.176308 0.847675 6 6 0 0.714600 0.947289 0.245475 7 1 0 0.569182 1.350601 1.259725 8 1 0 1.369167 1.651812 -0.281586 9 6 0 -2.346104 -0.950160 -0.145017 10 6 0 -1.705149 0.132060 0.299082 11 1 0 -3.092145 -1.462610 0.456740 12 1 0 -2.151344 -1.362734 -1.132974 13 1 0 -1.931474 0.508013 1.299262 14 6 0 -0.662804 0.903985 -0.464668 15 1 0 -1.007234 1.940780 -0.594038 16 1 0 -0.542119 0.478059 -1.468063 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0826923 1.8600533 1.6147988 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 215.7314673084 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=19758990. SCF Done: E(RB3LYP) = -234.611321986 A.U. after 8 cycles Convg = 0.5400D-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 -0.000147925 0.000168641 0.000023292 2 6 0.000318563 -0.000138154 0.000145763 3 1 -0.000004373 0.000006438 0.000027129 4 1 0.000027002 -0.000016629 -0.000014803 5 1 -0.000070544 -0.000053247 0.000028356 6 6 -0.000081176 -0.000150168 0.000285265 7 1 0.000017482 0.000014288 -0.000114877 8 1 0.000092963 -0.000003580 -0.000319375 9 6 0.000011133 0.000158485 -0.000056501 10 6 0.000173104 -0.000271388 -0.000001130 11 1 -0.000013623 0.000008222 -0.000001454 12 1 0.000008654 -0.000038514 0.000011148 13 1 -0.000096504 0.000012091 -0.000024028 14 6 -0.000145768 0.000515344 0.000159771 15 1 -0.000045375 -0.000101887 -0.000030673 16 1 -0.000043613 -0.000109943 -0.000117881 ------------------------------------------------------------------- Cartesian Forces: Max 0.000515344 RMS 0.000139631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000245018 RMS 0.000093652 Search for a local minimum. Step number 28 out of a maximum of 70 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 21 22 23 24 25 26 27 28 DE= -5.69D-06 DEPred=-4.28D-06 R= 1.33D+00 SS= 1.41D+00 RLast= 2.70D-02 DXNew= 2.4093D+00 8.0951D-02 Trust test= 1.33D+00 RLast= 2.70D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 -1 1 0 1 ITU= 0 -1 0 0 1 0 0 0 Eigenvalues --- 0.00289 0.00545 0.00729 0.02213 0.02253 Eigenvalues --- 0.02267 0.02310 0.02367 0.03213 0.05132 Eigenvalues --- 0.05481 0.06972 0.10002 0.11329 0.13262 Eigenvalues --- 0.13866 0.15331 0.15976 0.16006 0.16033 Eigenvalues --- 0.16035 0.16365 0.17175 0.19413 0.22551 Eigenvalues --- 0.28127 0.28986 0.36293 0.36554 0.36709 Eigenvalues --- 0.36743 0.36919 0.36950 0.37029 0.37103 Eigenvalues --- 0.37443 0.44397 0.47052 0.48377 0.49466 Eigenvalues --- 0.61008 1.70797 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-1.14971449D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.82547 -0.93753 0.02231 0.13363 -0.04387 Iteration 1 RMS(Cart)= 0.00623658 RMS(Int)= 0.00001962 Iteration 2 RMS(Cart)= 0.00002887 RMS(Int)= 0.00000460 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000460 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52048 -0.00016 0.00035 -0.00049 -0.00014 2.52034 R2 2.05398 0.00002 -0.00008 0.00002 -0.00006 2.05392 R3 2.05726 0.00003 -0.00008 0.00006 -0.00003 2.05723 R4 2.06034 0.00006 -0.00010 0.00006 -0.00004 2.06030 R5 2.84239 0.00025 -0.00048 0.00032 -0.00016 2.84223 R6 2.08085 0.00002 0.00004 0.00004 0.00008 2.08093 R7 2.07234 0.00021 -0.00002 0.00017 0.00016 2.07249 R8 4.10626 0.00007 -0.00161 0.00045 -0.00117 4.10510 R9 2.52067 -0.00011 0.00010 0.00014 0.00024 2.52091 R10 2.05389 0.00001 -0.00008 0.00002 -0.00006 2.05383 R11 2.05643 0.00004 -0.00014 0.00011 -0.00003 2.05640 R12 2.06398 0.00005 -0.00015 0.00011 -0.00004 2.06394 R13 2.84444 -0.00014 -0.00048 0.00007 -0.00042 2.84402 R14 2.07897 0.00002 0.00001 0.00001 0.00002 2.07899 R15 2.07249 0.00009 -0.00024 0.00020 -0.00004 2.07245 A1 2.12708 -0.00003 0.00020 -0.00016 0.00005 2.12713 A2 2.12409 0.00003 -0.00015 0.00010 -0.00004 2.12405 A3 2.03201 0.00000 -0.00006 0.00005 -0.00001 2.03200 A4 2.08077 -0.00006 -0.00011 -0.00006 -0.00018 2.08059 A5 2.17916 0.00016 -0.00032 0.00025 -0.00007 2.17909 A6 2.02313 -0.00010 0.00045 -0.00018 0.00026 2.02340 A7 1.91172 -0.00005 0.00000 -0.00022 -0.00021 1.91151 A8 1.91239 0.00023 0.00079 0.00021 0.00100 1.91339 A9 1.86107 -0.00007 -0.00052 0.00015 -0.00037 1.86070 A10 0.73955 -0.00006 0.00104 -0.00031 0.00073 0.74029 A11 2.12708 -0.00001 0.00030 -0.00003 0.00027 2.12735 A12 2.12218 0.00002 -0.00030 0.00010 -0.00020 2.12198 A13 2.03392 0.00000 0.00000 -0.00007 -0.00008 2.03384 A14 2.07668 -0.00010 0.00042 -0.00037 0.00005 2.07673 A15 2.18940 0.00010 -0.00032 0.00019 -0.00013 2.18927 A16 2.01709 0.00000 -0.00011 0.00019 0.00008 2.01716 A17 2.46755 0.00015 0.00080 0.00067 0.00147 2.46902 A18 1.54913 0.00002 -0.00104 0.00002 -0.00104 1.54809 A19 1.67885 -0.00004 -0.00038 -0.00012 -0.00049 1.67836 A20 1.90305 -0.00006 0.00029 -0.00039 -0.00011 1.90293 A21 1.91906 -0.00004 -0.00009 0.00005 -0.00003 1.91903 A22 1.86802 -0.00008 0.00038 -0.00059 -0.00021 1.86781 D1 -0.01087 0.00001 0.00024 -0.00058 -0.00034 -0.01121 D2 -3.13484 -0.00003 -0.00038 -0.00124 -0.00162 -3.13646 D3 3.13496 0.00001 -0.00055 0.00052 -0.00003 3.13493 D4 0.01099 -0.00003 -0.00117 -0.00014 -0.00131 0.00968 D5 -2.06507 0.00010 0.00733 0.00545 0.01278 -2.05230 D6 -0.02925 0.00012 0.00716 0.00563 0.01279 -0.01646 D7 1.09362 0.00006 0.00674 0.00481 0.01155 1.10516 D8 3.12944 0.00008 0.00657 0.00498 0.01156 3.14100 D9 2.17633 0.00022 0.00014 0.00070 0.00084 2.17717 D10 -2.03932 0.00024 0.00028 0.00064 0.00092 -2.03841 D11 0.23109 0.00000 -0.00044 0.00050 0.00005 0.23114 D12 2.32040 0.00004 -0.00096 0.00032 -0.00063 2.31977 D13 -2.09536 -0.00004 -0.00067 -0.00028 -0.00095 -2.09631 D14 0.00897 -0.00001 0.00050 0.00041 0.00092 0.00988 D15 -3.13945 0.00002 -0.00124 0.00132 0.00008 -3.13937 D16 -3.13804 -0.00001 0.00092 -0.00197 -0.00105 -3.13909 D17 -0.00327 0.00002 -0.00082 -0.00106 -0.00188 -0.00515 D18 -2.21049 0.00002 0.00402 0.00042 0.00443 -2.20605 D19 2.09561 -0.00007 0.00484 0.00035 0.00518 2.10079 D20 0.05259 0.00008 0.00425 0.00126 0.00552 0.05810 D21 0.92449 0.00005 0.00233 0.00129 0.00362 0.92811 D22 -1.05260 -0.00004 0.00315 0.00122 0.00437 -1.04823 D23 -3.09562 0.00011 0.00257 0.00214 0.00470 -3.09092 Item Value Threshold Converged? Maximum Force 0.000245 0.000450 YES RMS Force 0.000094 0.000300 YES Maximum Displacement 0.027293 0.001800 NO RMS Displacement 0.006236 0.001200 NO Predicted change in Energy=-2.680201D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.589207 -0.304388 0.495556 2 6 0 0.331482 0.070006 0.257381 3 1 0 1.953483 -0.483915 1.503724 4 1 0 2.307407 -0.442455 -0.310830 5 1 0 -0.355621 0.190145 1.095314 6 6 0 -0.244121 0.329820 -1.107657 7 1 0 -0.558189 1.382766 -1.180255 8 1 0 0.531161 0.180712 -1.868899 9 6 0 -3.262853 -1.162943 0.224093 10 6 0 -2.668198 -0.285881 -0.586296 11 1 0 -4.133993 -0.897470 0.817275 12 1 0 -2.902964 -2.185451 0.319648 13 1 0 -3.063487 0.730411 -0.647756 14 6 0 -1.463389 -0.567298 -1.443174 15 1 0 -1.725459 -0.396240 -2.497875 16 1 0 -1.176433 -1.621734 -1.350691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333705 0.000000 3 H 1.086890 2.119218 0.000000 4 H 1.088637 2.118905 1.849213 0.000000 5 H 2.094428 1.090264 2.439901 3.077197 0.000000 6 C 2.516665 1.504045 3.508694 2.782380 2.210208 7 H 3.204082 2.140479 4.122710 3.506989 2.577129 8 H 2.635418 2.138503 3.720123 2.443556 3.094031 9 C 4.934906 3.800068 5.413751 5.642078 3.322931 10 C 4.392749 3.136324 5.076154 4.985684 2.898694 11 H 5.762835 4.603255 6.140000 6.555249 3.941612 12 H 4.873288 3.943679 5.280372 5.530235 3.568483 13 H 4.901585 3.575084 5.592266 5.507780 3.265382 14 C 3.625760 2.553352 4.512890 3.939123 2.871375 15 H 4.467222 3.469845 5.436459 4.587952 3.889898 16 H 3.576700 2.778792 4.386192 3.822191 3.152709 6 7 8 9 10 6 C 0.000000 7 H 1.101183 0.000000 8 H 1.096716 1.762341 0.000000 9 C 3.621414 3.970899 4.536581 0.000000 10 C 2.554810 2.754870 3.478316 1.334010 0.000000 11 H 4.510288 4.687854 5.490142 1.086841 2.119577 12 H 3.928515 4.525467 4.709743 1.088198 2.117597 13 H 2.884581 2.643037 3.835995 2.093956 1.092190 14 C 1.550486 2.165932 2.172324 2.524409 1.504992 15 H 2.157366 2.502699 2.412637 3.218777 2.134261 16 H 2.176426 3.072180 2.536380 2.653975 2.143401 11 12 13 14 15 11 H 0.000000 12 H 1.849854 0.000000 13 H 2.437682 3.076343 0.000000 14 C 3.514366 2.792550 2.208405 0.000000 15 H 4.128255 3.539241 2.546096 1.100152 0.000000 16 H 3.737886 2.467533 3.096397 1.096691 1.766153 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 2.581630 -0.685345 -0.188286 2 6 0 1.384325 -0.398608 0.324561 3 1 0 3.018756 -1.677044 -0.105927 4 1 0 3.175393 0.064124 -0.708740 5 1 0 0.821526 -1.182216 0.832391 6 6 0 0.714455 0.945635 0.244340 7 1 0 0.571924 1.346928 1.259846 8 1 0 1.367268 1.651701 -0.283004 9 6 0 -2.345935 -0.950928 -0.145141 10 6 0 -1.706691 0.132004 0.300065 11 1 0 -3.091836 -1.464811 0.455509 12 1 0 -2.150978 -1.361548 -1.133856 13 1 0 -1.933671 0.506700 1.300546 14 6 0 -0.664947 0.905465 -0.462514 15 1 0 -1.008323 1.943220 -0.586978 16 1 0 -0.547078 0.483611 -1.467938 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0945929 1.8582169 1.6127264 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 215.7082138432 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=19758990. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611326276 A.U. after 10 cycles Convg = 0.3335D-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 -0.000074426 0.000120574 0.000013602 2 6 0.000342463 -0.000153796 0.000109758 3 1 -0.000003513 -0.000009769 0.000048390 4 1 0.000040723 -0.000027573 -0.000016287 5 1 -0.000106125 0.000002781 0.000006506 6 6 -0.000275854 -0.000177906 0.000189674 7 1 -0.000018342 0.000008805 -0.000094970 8 1 0.000148558 0.000046928 -0.000190170 9 6 0.000006530 0.000188255 -0.000241821 10 6 0.000130359 -0.000268794 0.000208063 11 1 -0.000012747 0.000040130 0.000018626 12 1 0.000040550 -0.000039763 0.000050431 13 1 -0.000096433 0.000024125 -0.000001503 14 6 -0.000039871 0.000515824 0.000010601 15 1 -0.000068727 -0.000145096 -0.000024611 16 1 -0.000013145 -0.000124724 -0.000086289 ------------------------------------------------------------------- Cartesian Forces: Max 0.000515824 RMS 0.000141780 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000301735 RMS 0.000094357 Search for a local minimum. Step number 29 out of a maximum of 70 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 21 22 23 24 25 26 27 28 29 DE= -4.29D-06 DEPred=-2.68D-06 R= 1.60D+00 SS= 1.41D+00 RLast= 2.73D-02 DXNew= 2.4093D+00 8.1883D-02 Trust test= 1.60D+00 RLast= 2.73D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 -1 1 0 ITU= 1 0 -1 0 0 1 0 0 0 Eigenvalues --- 0.00270 0.00426 0.00614 0.02237 0.02247 Eigenvalues --- 0.02269 0.02305 0.02377 0.03307 0.05142 Eigenvalues --- 0.05580 0.06781 0.09745 0.11193 0.13273 Eigenvalues --- 0.13667 0.15372 0.15965 0.16007 0.16027 Eigenvalues --- 0.16039 0.16381 0.17218 0.20319 0.22682 Eigenvalues --- 0.25543 0.30516 0.36291 0.36553 0.36720 Eigenvalues --- 0.36745 0.36926 0.36947 0.37024 0.37112 Eigenvalues --- 0.37767 0.44713 0.45516 0.48710 0.49894 Eigenvalues --- 0.60632 1.77221 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-9.25929582D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.95212 -1.02479 -0.35462 0.40607 0.02123 Iteration 1 RMS(Cart)= 0.00603522 RMS(Int)= 0.00001804 Iteration 2 RMS(Cart)= 0.00002934 RMS(Int)= 0.00000073 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52034 -0.00005 -0.00020 0.00019 -0.00001 2.52033 R2 2.05392 0.00005 0.00001 0.00005 0.00006 2.05398 R3 2.05723 0.00004 0.00004 0.00001 0.00006 2.05728 R4 2.06030 0.00007 0.00013 0.00002 0.00014 2.06044 R5 2.84223 0.00024 0.00030 0.00019 0.00050 2.84273 R6 2.08093 0.00002 0.00008 0.00006 0.00014 2.08107 R7 2.07249 0.00022 0.00044 0.00016 0.00061 2.07310 R8 4.10510 -0.00003 -0.00063 0.00040 -0.00023 4.10487 R9 2.52091 -0.00024 0.00003 -0.00026 -0.00022 2.52069 R10 2.05383 0.00003 -0.00002 0.00003 0.00001 2.05385 R11 2.05640 0.00006 0.00007 0.00003 0.00010 2.05649 R12 2.06394 0.00006 0.00009 0.00002 0.00011 2.06405 R13 2.84402 -0.00005 -0.00057 0.00023 -0.00034 2.84368 R14 2.07899 0.00002 0.00011 -0.00005 0.00007 2.07905 R15 2.07245 0.00011 0.00017 0.00012 0.00029 2.07274 A1 2.12713 -0.00005 -0.00015 -0.00014 -0.00029 2.12684 A2 2.12405 0.00005 0.00016 0.00020 0.00036 2.12441 A3 2.03200 0.00000 -0.00002 -0.00005 -0.00007 2.03193 A4 2.08059 -0.00003 -0.00013 0.00020 0.00007 2.08066 A5 2.17909 0.00021 0.00050 0.00035 0.00086 2.17995 A6 2.02340 -0.00018 -0.00035 -0.00055 -0.00090 2.02250 A7 1.91151 0.00001 -0.00006 -0.00035 -0.00040 1.91111 A8 1.91339 0.00009 0.00133 -0.00052 0.00081 1.91420 A9 1.86070 -0.00004 -0.00041 -0.00065 -0.00106 1.85964 A10 0.74029 -0.00030 0.00006 -0.00015 -0.00009 0.74019 A11 2.12735 -0.00005 0.00006 -0.00022 -0.00016 2.12718 A12 2.12198 0.00003 -0.00001 0.00017 0.00017 2.12215 A13 2.03384 0.00001 -0.00006 0.00006 0.00000 2.03384 A14 2.07673 -0.00012 -0.00038 -0.00025 -0.00063 2.07610 A15 2.18927 0.00011 0.00031 0.00013 0.00045 2.18971 A16 2.01716 0.00001 0.00006 0.00013 0.00019 2.01736 A17 2.46902 -0.00001 0.00052 0.00027 0.00079 2.46981 A18 1.54809 0.00010 -0.00042 0.00059 0.00017 1.54826 A19 1.67836 0.00000 0.00090 -0.00072 0.00017 1.67853 A20 1.90293 -0.00004 -0.00024 -0.00001 -0.00024 1.90269 A21 1.91903 0.00001 -0.00030 0.00004 -0.00026 1.91877 A22 1.86781 -0.00009 -0.00102 -0.00019 -0.00121 1.86661 D1 -0.01121 0.00002 -0.00009 0.00059 0.00050 -0.01071 D2 -3.13646 -0.00001 -0.00170 0.00023 -0.00148 -3.13793 D3 3.13493 0.00000 0.00000 -0.00012 -0.00012 3.13481 D4 0.00968 -0.00003 -0.00162 -0.00048 -0.00210 0.00758 D5 -2.05230 0.00006 0.01036 0.00221 0.01257 -2.03973 D6 -0.01646 0.00006 0.01060 0.00093 0.01152 -0.00493 D7 1.10516 0.00003 0.00879 0.00185 0.01064 1.11581 D8 3.14100 0.00004 0.00903 0.00057 0.00960 -3.13259 D9 2.17717 0.00015 0.00096 0.00052 0.00149 2.17865 D10 -2.03841 0.00018 0.00137 -0.00053 0.00083 -2.03758 D11 0.23114 0.00000 0.00209 -0.00190 0.00019 0.23133 D12 2.31977 0.00007 0.00143 -0.00088 0.00055 2.32032 D13 -2.09631 -0.00001 0.00038 -0.00102 -0.00065 -2.09695 D14 0.00988 -0.00003 0.00031 -0.00151 -0.00120 0.00868 D15 -3.13937 0.00001 0.00086 -0.00090 -0.00004 -3.13941 D16 -3.13909 0.00003 -0.00036 0.00117 0.00081 -3.13827 D17 -0.00515 0.00006 0.00019 0.00179 0.00198 -0.00317 D18 -2.20605 0.00003 -0.00057 0.00236 0.00179 -2.20427 D19 2.10079 -0.00009 0.00009 0.00104 0.00112 2.10192 D20 0.05810 0.00004 0.00162 0.00125 0.00287 0.06098 D21 0.92811 0.00007 -0.00003 0.00295 0.00292 0.93103 D22 -1.04823 -0.00005 0.00062 0.00163 0.00225 -1.04598 D23 -3.09092 0.00008 0.00216 0.00184 0.00400 -3.08692 Item Value Threshold Converged? Maximum Force 0.000302 0.000450 YES RMS Force 0.000094 0.000300 YES Maximum Displacement 0.025975 0.001800 NO RMS Displacement 0.006034 0.001200 NO Predicted change in Energy=-1.492632D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.592394 -0.300109 0.496816 2 6 0 0.332060 0.064425 0.257169 3 1 0 1.955743 -0.479885 1.505308 4 1 0 2.313606 -0.430025 -0.308275 5 1 0 -0.357809 0.176400 1.094058 6 6 0 -0.243556 0.326034 -1.107809 7 1 0 -0.554787 1.379950 -1.179668 8 1 0 0.530927 0.176242 -1.870192 9 6 0 -3.264255 -1.161233 0.224177 10 6 0 -2.668896 -0.284898 -0.586286 11 1 0 -4.134663 -0.894505 0.817882 12 1 0 -2.904749 -2.183830 0.320792 13 1 0 -3.063987 0.731539 -0.647668 14 6 0 -1.465131 -0.567139 -1.444046 15 1 0 -1.727685 -0.394093 -2.498339 16 1 0 -1.181178 -1.622788 -1.354362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333700 0.000000 3 H 1.086922 2.119072 0.000000 4 H 1.088668 2.119134 1.849226 0.000000 5 H 2.094528 1.090340 2.439745 3.077458 0.000000 6 C 2.517457 1.504307 3.509245 2.783875 2.209901 7 H 3.200559 2.140468 4.119568 3.501859 2.580148 8 H 2.637489 2.139560 3.722177 2.446444 3.094613 9 C 4.939930 3.799581 5.417925 5.650726 3.315628 10 C 4.396809 3.136747 5.079376 4.992362 2.894387 11 H 5.766764 4.602778 6.143086 6.562328 3.935446 12 H 4.878902 3.941527 5.284968 5.541010 3.557461 13 H 4.904694 3.577277 5.594689 5.512071 3.265760 14 C 3.631351 2.553997 4.517597 3.948118 2.867226 15 H 4.472439 3.470679 5.440973 4.596706 3.886816 16 H 3.587345 2.780937 4.395932 3.838034 3.147980 6 7 8 9 10 6 C 0.000000 7 H 1.101257 0.000000 8 H 1.097037 1.761962 0.000000 9 C 3.620880 3.971097 4.536367 0.000000 10 C 2.554896 2.755590 3.478495 1.333891 0.000000 11 H 4.509846 4.688162 5.489988 1.086848 2.119382 12 H 3.927120 4.524846 4.708952 1.088248 2.117631 13 H 2.886346 2.645666 3.837490 2.093515 1.092250 14 C 1.550180 2.165589 2.172203 2.524433 1.504813 15 H 2.157497 2.502361 2.412712 3.218951 2.133952 16 H 2.176656 3.072348 2.536513 2.654059 2.143174 11 12 13 14 15 11 H 0.000000 12 H 1.849904 0.000000 13 H 2.436843 3.076142 0.000000 14 C 3.514241 2.792999 2.208421 0.000000 15 H 4.128109 3.540642 2.545140 1.100188 0.000000 16 H 3.737929 2.468118 3.096327 1.096845 1.765516 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 2.585895 -0.683418 -0.185283 2 6 0 1.384040 -0.400264 0.318822 3 1 0 3.022495 -1.675549 -0.104945 4 1 0 3.183884 0.069028 -0.696587 5 1 0 0.817298 -1.187038 0.817453 6 6 0 0.713926 0.944410 0.243080 7 1 0 0.574061 1.343205 1.260020 8 1 0 1.365531 1.652695 -0.283451 9 6 0 -2.346619 -0.951063 -0.145529 10 6 0 -1.707336 0.131026 0.301310 11 1 0 -3.091443 -1.466595 0.455057 12 1 0 -2.151583 -1.360507 -1.134772 13 1 0 -1.934430 0.503445 1.302680 14 6 0 -0.667019 0.907072 -0.460237 15 1 0 -1.010898 1.945200 -0.580447 16 1 0 -0.552239 0.489539 -1.467987 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1062829 1.8561403 1.6105166 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 215.6808616309 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=19758990. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611328952 A.U. after 10 cycles Convg = 0.2774D-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 -0.000096165 0.000040485 -0.000019579 2 6 0.000221232 -0.000079773 0.000011105 3 1 -0.000004561 -0.000002371 0.000027527 4 1 0.000014626 -0.000009946 -0.000010852 5 1 -0.000050658 0.000008907 -0.000002791 6 6 -0.000043875 -0.000086256 0.000046427 7 1 -0.000052351 -0.000005170 -0.000035905 8 1 0.000072845 0.000040226 0.000010105 9 6 0.000047629 0.000073090 -0.000056281 10 6 0.000014423 -0.000072645 0.000136691 11 1 -0.000023976 0.000021125 0.000000371 12 1 -0.000002689 -0.000029385 0.000001598 13 1 -0.000039649 0.000014796 -0.000011443 14 6 -0.000038248 0.000198075 -0.000086397 15 1 -0.000037010 -0.000067140 0.000002808 16 1 0.000018426 -0.000044020 -0.000013385 ------------------------------------------------------------------- Cartesian Forces: Max 0.000221232 RMS 0.000062656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000212213 RMS 0.000045210 Search for a local minimum. Step number 30 out of a maximum of 70 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 21 22 23 24 25 26 27 28 29 30 DE= -2.68D-06 DEPred=-1.49D-06 R= 1.79D+00 SS= 1.41D+00 RLast= 2.37D-02 DXNew= 2.4093D+00 7.1166D-02 Trust test= 1.79D+00 RLast= 2.37D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 -1 1 ITU= 0 1 0 -1 0 0 1 0 0 0 Eigenvalues --- 0.00269 0.00435 0.00615 0.02177 0.02260 Eigenvalues --- 0.02270 0.02289 0.02404 0.03344 0.05120 Eigenvalues --- 0.05584 0.06509 0.09599 0.10950 0.13259 Eigenvalues --- 0.13529 0.15268 0.15917 0.16005 0.16026 Eigenvalues --- 0.16041 0.16193 0.16827 0.19592 0.22166 Eigenvalues --- 0.24151 0.31325 0.36223 0.36553 0.36726 Eigenvalues --- 0.36749 0.36905 0.36939 0.37017 0.37112 Eigenvalues --- 0.37535 0.43341 0.46078 0.49345 0.49937 Eigenvalues --- 0.56340 1.73561 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 27 26 RFO step: Lambda=-2.11490492D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.10712 0.13946 -0.48827 0.16671 0.07499 Iteration 1 RMS(Cart)= 0.00142700 RMS(Int)= 0.00000108 Iteration 2 RMS(Cart)= 0.00000195 RMS(Int)= 0.00000022 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52033 -0.00009 -0.00016 -0.00001 -0.00018 2.52015 R2 2.05398 0.00003 0.00003 0.00002 0.00005 2.05404 R3 2.05728 0.00002 0.00004 0.00000 0.00004 2.05733 R4 2.06044 0.00003 0.00007 0.00002 0.00009 2.06054 R5 2.84273 0.00005 0.00031 -0.00010 0.00022 2.84294 R6 2.08107 0.00001 0.00003 0.00002 0.00005 2.08113 R7 2.07310 0.00001 0.00019 -0.00009 0.00010 2.07320 R8 4.10487 0.00002 0.00044 0.00028 0.00073 4.10560 R9 2.52069 -0.00008 -0.00007 -0.00005 -0.00012 2.52057 R10 2.05385 0.00002 0.00002 0.00003 0.00005 2.05389 R11 2.05649 0.00003 0.00007 0.00000 0.00007 2.05656 R12 2.06405 0.00003 0.00008 0.00000 0.00009 2.06414 R13 2.84368 0.00004 -0.00004 0.00009 0.00004 2.84373 R14 2.07905 0.00000 0.00004 -0.00004 0.00000 2.07905 R15 2.07274 0.00005 0.00016 0.00001 0.00017 2.07290 A1 2.12684 -0.00003 -0.00013 -0.00007 -0.00019 2.12665 A2 2.12441 0.00002 0.00012 0.00005 0.00018 2.12459 A3 2.03193 0.00001 0.00001 0.00001 0.00002 2.03195 A4 2.08066 0.00000 0.00000 0.00008 0.00008 2.08074 A5 2.17995 0.00009 0.00033 0.00010 0.00043 2.18038 A6 2.02250 -0.00009 -0.00033 -0.00018 -0.00051 2.02199 A7 1.91111 0.00003 -0.00010 0.00008 -0.00002 1.91109 A8 1.91420 -0.00002 0.00020 -0.00008 0.00013 1.91433 A9 1.85964 0.00002 -0.00008 -0.00005 -0.00014 1.85951 A10 0.74019 -0.00021 -0.00031 -0.00008 -0.00039 0.73980 A11 2.12718 -0.00003 -0.00009 -0.00010 -0.00019 2.12700 A12 2.12215 0.00002 0.00010 0.00009 0.00018 2.12233 A13 2.03384 0.00001 -0.00001 0.00001 0.00000 2.03384 A14 2.07610 -0.00004 -0.00031 0.00002 -0.00029 2.07581 A15 2.18971 0.00004 0.00023 0.00004 0.00027 2.18998 A16 2.01736 0.00000 0.00009 -0.00006 0.00002 2.01738 A17 2.46981 -0.00005 0.00008 -0.00036 -0.00028 2.46954 A18 1.54826 0.00007 0.00019 0.00039 0.00059 1.54885 A19 1.67853 0.00000 0.00036 -0.00011 0.00025 1.67878 A20 1.90269 -0.00001 -0.00020 0.00012 -0.00008 1.90260 A21 1.91877 0.00003 -0.00010 -0.00001 -0.00011 1.91867 A22 1.86661 -0.00003 -0.00055 0.00011 -0.00044 1.86617 D1 -0.01071 0.00000 0.00007 -0.00001 0.00006 -0.01065 D2 -3.13793 0.00000 -0.00035 0.00001 -0.00034 -3.13827 D3 3.13481 0.00000 -0.00005 -0.00014 -0.00019 3.13461 D4 0.00758 -0.00001 -0.00047 -0.00012 -0.00059 0.00699 D5 -2.03973 -0.00001 0.00213 0.00000 0.00213 -2.03759 D6 -0.00493 0.00003 0.00209 -0.00006 0.00203 -0.00291 D7 1.11581 -0.00001 0.00172 0.00002 0.00174 1.11755 D8 -3.13259 0.00002 0.00168 -0.00004 0.00164 -3.13095 D9 2.17865 0.00005 0.00041 0.00017 0.00058 2.17923 D10 -2.03758 0.00009 0.00035 0.00019 0.00054 -2.03703 D11 0.23133 0.00000 0.00074 -0.00076 -0.00003 0.23130 D12 2.32032 0.00004 0.00071 -0.00023 0.00048 2.32080 D13 -2.09695 0.00002 0.00018 -0.00008 0.00010 -2.09685 D14 0.00868 0.00000 -0.00024 0.00016 -0.00008 0.00860 D15 -3.13941 0.00002 0.00058 0.00019 0.00077 -3.13864 D16 -3.13827 -0.00002 -0.00011 -0.00061 -0.00072 -3.13899 D17 -0.00317 0.00000 0.00071 -0.00058 0.00013 -0.00305 D18 -2.20427 0.00002 -0.00165 0.00174 0.00010 -2.20417 D19 2.10192 -0.00004 -0.00177 0.00116 -0.00061 2.10131 D20 0.06098 -0.00001 -0.00092 0.00096 0.00003 0.06101 D21 0.93103 0.00004 -0.00085 0.00177 0.00092 0.93194 D22 -1.04598 -0.00002 -0.00097 0.00119 0.00021 -1.04576 D23 -3.08692 0.00001 -0.00013 0.00098 0.00085 -3.08606 Item Value Threshold Converged? Maximum Force 0.000212 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.005995 0.001800 NO RMS Displacement 0.001427 0.001200 NO Predicted change in Energy=-2.686596D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.593085 -0.299130 0.497185 2 6 0 0.332315 0.063115 0.256893 3 1 0 1.955858 -0.478901 1.505917 4 1 0 2.315226 -0.427341 -0.307377 5 1 0 -0.358465 0.173228 1.093343 6 6 0 -0.243315 0.325165 -1.108121 7 1 0 -0.554641 1.379107 -1.179607 8 1 0 0.531188 0.175838 -1.870653 9 6 0 -3.264332 -1.160761 0.224447 10 6 0 -2.668642 -0.284638 -0.585898 11 1 0 -4.134740 -0.893582 0.817995 12 1 0 -2.905637 -2.183708 0.320780 13 1 0 -3.063704 0.731867 -0.647162 14 6 0 -1.465420 -0.567122 -1.444379 15 1 0 -1.728632 -0.393962 -2.498487 16 1 0 -1.182110 -1.623090 -1.355319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333606 0.000000 3 H 1.086951 2.118899 0.000000 4 H 1.088690 2.119171 1.849280 0.000000 5 H 2.094534 1.090390 2.439586 3.077552 0.000000 6 C 2.517760 1.504421 3.509427 2.784527 2.209704 7 H 3.200131 2.140574 4.119082 3.501454 2.580491 8 H 2.638158 2.139792 3.722847 2.447540 3.094635 9 C 4.940778 3.799314 5.418253 5.652628 3.313392 10 C 4.397226 3.136395 5.079313 4.993685 2.892475 11 H 5.767519 4.602682 6.143336 6.563986 3.933720 12 H 4.880702 3.941652 5.286307 5.544080 3.555289 13 H 4.904913 3.577358 5.594436 5.512904 3.264928 14 C 3.632622 2.554090 4.518536 3.950392 2.865921 15 H 4.474019 3.471100 5.442235 4.599442 3.885911 16 H 3.589756 2.781366 4.398031 3.841791 3.146601 6 7 8 9 10 6 C 0.000000 7 H 1.101284 0.000000 8 H 1.097091 1.761938 0.000000 9 C 3.620809 3.970481 4.536729 0.000000 10 C 2.554759 2.754912 3.478728 1.333827 0.000000 11 H 4.509818 4.687498 5.490298 1.086874 2.119238 12 H 3.927361 4.524599 4.709735 1.088284 2.117710 13 H 2.886605 2.645339 3.837884 2.093321 1.092296 14 C 1.550093 2.165047 2.172589 2.524573 1.504836 15 H 2.157876 2.502293 2.413635 3.218808 2.133909 16 H 2.176727 3.072097 2.537144 2.654253 2.143185 11 12 13 14 15 11 H 0.000000 12 H 1.849958 0.000000 13 H 2.436367 3.076113 0.000000 14 C 3.514283 2.793449 2.208493 0.000000 15 H 4.127715 3.540734 2.545057 1.100186 0.000000 16 H 3.738115 2.468633 3.096402 1.096934 1.765297 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 2.586699 -0.683199 -0.184571 2 6 0 1.383932 -0.400533 0.317382 3 1 0 3.022790 -1.675614 -0.104577 4 1 0 3.185938 0.069661 -0.693845 5 1 0 0.815944 -1.187848 0.813844 6 6 0 0.713834 0.944340 0.242760 7 1 0 0.573853 1.342212 1.260076 8 1 0 1.365522 1.653235 -0.282957 9 6 0 -2.346655 -0.951143 -0.145585 10 6 0 -1.707131 0.130553 0.301673 11 1 0 -3.091438 -1.466739 0.455042 12 1 0 -2.152437 -1.359914 -1.135306 13 1 0 -1.934238 0.502316 1.303334 14 6 0 -0.667449 0.907634 -0.459733 15 1 0 -1.011963 1.945648 -0.579089 16 1 0 -0.553352 0.491123 -1.468080 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1077588 1.8558885 1.6101253 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 215.6765740274 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=19758990. SCF Done: E(RB3LYP) = -234.611329299 A.U. after 8 cycles Convg = 0.3413D-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 -0.000004072 -0.000010795 -0.000006352 2 6 0.000033997 -0.000013546 -0.000035389 3 1 -0.000000301 -0.000002079 0.000005251 4 1 0.000002873 0.000001872 -0.000002337 5 1 -0.000010473 0.000006101 -0.000006604 6 6 -0.000016838 -0.000025639 0.000034435 7 1 -0.000004764 0.000006230 -0.000010896 8 1 0.000033170 0.000016882 0.000026230 9 6 -0.000003397 -0.000003837 -0.000025756 10 6 -0.000012347 0.000004246 0.000049615 11 1 -0.000000843 0.000011381 0.000008886 12 1 0.000004483 -0.000001074 0.000007458 13 1 -0.000000633 0.000004304 -0.000002649 14 6 -0.000022466 0.000021403 -0.000055490 15 1 -0.000009557 -0.000014102 0.000008288 16 1 0.000011167 -0.000001347 0.000005309 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055490 RMS 0.000018013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000035069 RMS 0.000012215 Search for a local minimum. Step number 31 out of a maximum of 70 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 21 22 23 24 25 26 27 28 29 30 31 DE= -3.47D-07 DEPred=-2.69D-07 R= 1.29D+00 Trust test= 1.29D+00 RLast= 4.60D-03 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 -1 ITU= 1 0 1 0 -1 0 0 1 0 0 0 Eigenvalues --- 0.00282 0.00438 0.00613 0.02090 0.02262 Eigenvalues --- 0.02270 0.02307 0.02511 0.03470 0.04861 Eigenvalues --- 0.05365 0.06691 0.09160 0.10816 0.13257 Eigenvalues --- 0.13821 0.14928 0.15483 0.15980 0.16009 Eigenvalues --- 0.16042 0.16086 0.16430 0.19078 0.21951 Eigenvalues --- 0.24329 0.29681 0.36093 0.36555 0.36713 Eigenvalues --- 0.36735 0.36875 0.36940 0.37013 0.37057 Eigenvalues --- 0.37119 0.43794 0.46795 0.49370 0.50211 Eigenvalues --- 0.55281 1.69377 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 29 28 27 RFO step: Lambda=-2.14328319D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.17712 -0.12860 -0.16099 0.14076 -0.02828 Iteration 1 RMS(Cart)= 0.00025149 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52015 0.00000 0.00000 -0.00003 -0.00003 2.52012 R2 2.05404 0.00001 0.00002 0.00000 0.00002 2.05406 R3 2.05733 0.00000 0.00001 0.00000 0.00001 2.05733 R4 2.06054 0.00000 0.00002 -0.00001 0.00001 2.06055 R5 2.84294 -0.00003 0.00005 -0.00005 0.00000 2.84295 R6 2.08113 0.00001 0.00001 0.00002 0.00003 2.08115 R7 2.07320 -0.00001 0.00002 0.00000 0.00003 2.07323 R8 4.10560 0.00002 0.00016 0.00029 0.00045 4.10605 R9 2.52057 -0.00001 -0.00005 0.00004 -0.00001 2.52056 R10 2.05389 0.00001 0.00001 0.00001 0.00002 2.05391 R11 2.05656 0.00000 0.00001 0.00000 0.00001 2.05657 R12 2.06414 0.00000 0.00002 0.00000 0.00002 2.06415 R13 2.84373 0.00003 0.00002 0.00007 0.00009 2.84382 R14 2.07905 -0.00001 0.00000 -0.00003 -0.00003 2.07902 R15 2.07290 0.00001 0.00004 0.00000 0.00004 2.07294 A1 2.12665 -0.00001 -0.00004 -0.00001 -0.00006 2.12659 A2 2.12459 0.00000 0.00005 -0.00001 0.00004 2.12463 A3 2.03195 0.00000 0.00000 0.00002 0.00002 2.03196 A4 2.08074 0.00000 0.00003 0.00001 0.00004 2.08078 A5 2.18038 0.00002 0.00011 0.00001 0.00011 2.18050 A6 2.02199 -0.00003 -0.00014 -0.00002 -0.00016 2.02183 A7 1.91109 0.00002 0.00001 0.00002 0.00003 1.91112 A8 1.91433 -0.00004 -0.00003 -0.00014 -0.00016 1.91416 A9 1.85951 0.00000 -0.00005 -0.00004 -0.00009 1.85942 A10 0.73980 -0.00003 -0.00011 -0.00008 -0.00019 0.73961 A11 2.12700 -0.00001 -0.00006 -0.00001 -0.00007 2.12692 A12 2.12233 0.00001 0.00005 0.00001 0.00006 2.12239 A13 2.03384 0.00000 0.00001 0.00001 0.00001 2.03386 A14 2.07581 0.00000 -0.00006 0.00004 -0.00003 2.07578 A15 2.18998 0.00000 0.00007 -0.00001 0.00005 2.19004 A16 2.01738 0.00000 0.00000 -0.00002 -0.00003 2.01735 A17 2.46954 -0.00002 -0.00015 -0.00006 -0.00020 2.46933 A18 1.54885 0.00002 0.00019 0.00008 0.00027 1.54912 A19 1.67878 0.00000 0.00007 -0.00006 0.00001 1.67879 A20 1.90260 0.00000 0.00000 0.00002 0.00002 1.90262 A21 1.91867 0.00001 -0.00003 0.00001 -0.00002 1.91865 A22 1.86617 0.00000 -0.00008 0.00005 -0.00004 1.86613 D1 -0.01065 0.00000 0.00006 -0.00012 -0.00006 -0.01071 D2 -3.13827 0.00000 0.00002 -0.00018 -0.00016 -3.13842 D3 3.13461 0.00001 -0.00003 0.00030 0.00027 3.13488 D4 0.00699 0.00000 -0.00007 0.00025 0.00017 0.00716 D5 -2.03759 0.00000 -0.00020 0.00023 0.00003 -2.03756 D6 -0.00291 0.00000 -0.00027 0.00012 -0.00015 -0.00306 D7 1.11755 0.00000 -0.00025 0.00018 -0.00006 1.11748 D8 -3.13095 0.00000 -0.00032 0.00007 -0.00025 -3.13120 D9 2.17923 0.00000 0.00008 0.00002 0.00009 2.17933 D10 -2.03703 0.00001 0.00004 -0.00005 -0.00001 -2.03704 D11 0.23130 0.00000 -0.00007 -0.00010 -0.00017 0.23114 D12 2.32080 0.00001 0.00011 0.00001 0.00012 2.32091 D13 -2.09685 0.00001 0.00005 0.00006 0.00011 -2.09674 D14 0.00860 -0.00001 -0.00015 -0.00018 -0.00033 0.00827 D15 -3.13864 -0.00001 0.00007 -0.00024 -0.00016 -3.13880 D16 -3.13899 0.00001 0.00003 0.00013 0.00016 -3.13883 D17 -0.00305 0.00001 0.00025 0.00008 0.00033 -0.00272 D18 -2.20417 0.00001 -0.00013 0.00042 0.00029 -2.20388 D19 2.10131 -0.00001 -0.00035 0.00030 -0.00005 2.10126 D20 0.06101 -0.00001 -0.00024 0.00022 -0.00002 0.06100 D21 0.93194 0.00001 0.00009 0.00037 0.00045 0.93240 D22 -1.04576 0.00000 -0.00014 0.00024 0.00011 -1.04566 D23 -3.08606 -0.00001 -0.00002 0.00017 0.00014 -3.08592 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000620 0.001800 YES RMS Displacement 0.000251 0.001200 YES Predicted change in Energy=-3.232956D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3336 -DE/DX = 0.0 ! ! R2 R(1,3) 1.087 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0887 -DE/DX = 0.0 ! ! R4 R(2,5) 1.0904 -DE/DX = 0.0 ! ! R5 R(2,6) 1.5044 -DE/DX = 0.0 ! ! R6 R(6,7) 1.1013 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0971 -DE/DX = 0.0 ! ! R8 R(8,14) 2.1726 -DE/DX = 0.0 ! ! R9 R(9,10) 1.3338 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0869 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0883 -DE/DX = 0.0 ! ! R12 R(10,13) 1.0923 -DE/DX = 0.0 ! ! R13 R(10,14) 1.5048 -DE/DX = 0.0 ! ! R14 R(14,15) 1.1002 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0969 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.8478 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.73 -DE/DX = 0.0 ! ! A3 A(3,1,4) 116.4219 -DE/DX = 0.0 ! ! A4 A(1,2,5) 119.2175 -DE/DX = 0.0 ! ! A5 A(1,2,6) 124.9267 -DE/DX = 0.0 ! ! A6 A(5,2,6) 115.8513 -DE/DX = 0.0 ! ! A7 A(2,6,7) 109.4972 -DE/DX = 0.0 ! ! A8 A(2,6,8) 109.683 -DE/DX = 0.0 ! ! A9 A(7,6,8) 106.5418 -DE/DX = 0.0 ! ! A10 A(6,8,14) 42.3874 -DE/DX = 0.0 ! ! A11 A(10,9,11) 121.868 -DE/DX = 0.0 ! ! A12 A(10,9,12) 121.6005 -DE/DX = 0.0 ! ! A13 A(11,9,12) 116.5307 -DE/DX = 0.0 ! ! A14 A(9,10,13) 118.9352 -DE/DX = 0.0 ! ! A15 A(9,10,14) 125.4768 -DE/DX = 0.0 ! ! A16 A(13,10,14) 115.5872 -DE/DX = 0.0 ! ! A17 A(8,14,10) 141.494 -DE/DX = 0.0 ! ! A18 A(8,14,15) 88.7424 -DE/DX = 0.0 ! ! A19 A(8,14,16) 96.187 -DE/DX = 0.0 ! ! A20 A(10,14,15) 109.0111 -DE/DX = 0.0 ! ! A21 A(10,14,16) 109.9316 -DE/DX = 0.0 ! ! A22 A(15,14,16) 106.9234 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -0.61 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -179.8096 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) 179.6 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) 0.4004 -DE/DX = 0.0 ! ! D5 D(1,2,6,7) -116.7456 -DE/DX = 0.0 ! ! D6 D(1,2,6,8) -0.1665 -DE/DX = 0.0 ! ! D7 D(5,2,6,7) 64.0307 -DE/DX = 0.0 ! ! D8 D(5,2,6,8) -179.3903 -DE/DX = 0.0 ! ! D9 D(2,6,8,14) 124.8609 -DE/DX = 0.0 ! ! D10 D(7,6,8,14) -116.7132 -DE/DX = 0.0 ! ! D11 D(6,8,14,10) 13.2528 -DE/DX = 0.0 ! ! D12 D(6,8,14,15) 132.9719 -DE/DX = 0.0 ! ! D13 D(6,8,14,16) -120.1408 -DE/DX = 0.0 ! ! D14 D(11,9,10,13) 0.4928 -DE/DX = 0.0 ! ! D15 D(11,9,10,14) -179.8307 -DE/DX = 0.0 ! ! D16 D(12,9,10,13) -179.8511 -DE/DX = 0.0 ! ! D17 D(12,9,10,14) -0.1747 -DE/DX = 0.0 ! ! D18 D(9,10,14,8) -126.2895 -DE/DX = 0.0 ! ! D19 D(9,10,14,15) 120.3962 -DE/DX = 0.0 ! ! D20 D(9,10,14,16) 3.4957 -DE/DX = 0.0 ! ! D21 D(13,10,14,8) 53.3965 -DE/DX = 0.0 ! ! D22 D(13,10,14,15) -59.9178 -DE/DX = 0.0 ! ! D23 D(13,10,14,16) -176.8183 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.593085 -0.299130 0.497185 2 6 0 0.332315 0.063115 0.256893 3 1 0 1.955858 -0.478901 1.505917 4 1 0 2.315226 -0.427341 -0.307377 5 1 0 -0.358465 0.173228 1.093343 6 6 0 -0.243315 0.325165 -1.108121 7 1 0 -0.554641 1.379107 -1.179607 8 1 0 0.531188 0.175838 -1.870653 9 6 0 -3.264332 -1.160761 0.224447 10 6 0 -2.668642 -0.284638 -0.585898 11 1 0 -4.134740 -0.893582 0.817995 12 1 0 -2.905637 -2.183708 0.320780 13 1 0 -3.063704 0.731867 -0.647162 14 6 0 -1.465420 -0.567122 -1.444379 15 1 0 -1.728632 -0.393962 -2.498487 16 1 0 -1.182110 -1.623090 -1.355319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333606 0.000000 3 H 1.086951 2.118899 0.000000 4 H 1.088690 2.119171 1.849280 0.000000 5 H 2.094534 1.090390 2.439586 3.077552 0.000000 6 C 2.517760 1.504421 3.509427 2.784527 2.209704 7 H 3.200131 2.140574 4.119082 3.501454 2.580491 8 H 2.638158 2.139792 3.722847 2.447540 3.094635 9 C 4.940778 3.799314 5.418253 5.652628 3.313392 10 C 4.397226 3.136395 5.079313 4.993685 2.892475 11 H 5.767519 4.602682 6.143336 6.563986 3.933720 12 H 4.880702 3.941652 5.286307 5.544080 3.555289 13 H 4.904913 3.577358 5.594436 5.512904 3.264928 14 C 3.632622 2.554090 4.518536 3.950392 2.865921 15 H 4.474019 3.471100 5.442235 4.599442 3.885911 16 H 3.589756 2.781366 4.398031 3.841791 3.146601 6 7 8 9 10 6 C 0.000000 7 H 1.101284 0.000000 8 H 1.097091 1.761938 0.000000 9 C 3.620809 3.970481 4.536729 0.000000 10 C 2.554759 2.754912 3.478728 1.333827 0.000000 11 H 4.509818 4.687498 5.490298 1.086874 2.119238 12 H 3.927361 4.524599 4.709735 1.088284 2.117710 13 H 2.886605 2.645339 3.837884 2.093321 1.092296 14 C 1.550093 2.165047 2.172589 2.524573 1.504836 15 H 2.157876 2.502293 2.413635 3.218808 2.133909 16 H 2.176727 3.072097 2.537144 2.654253 2.143185 11 12 13 14 15 11 H 0.000000 12 H 1.849958 0.000000 13 H 2.436367 3.076113 0.000000 14 C 3.514283 2.793449 2.208493 0.000000 15 H 4.127715 3.540734 2.545057 1.100186 0.000000 16 H 3.738115 2.468633 3.096402 1.096934 1.765297 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 2.586699 -0.683199 -0.184571 2 6 0 1.383932 -0.400533 0.317382 3 1 0 3.022790 -1.675614 -0.104577 4 1 0 3.185938 0.069661 -0.693845 5 1 0 0.815944 -1.187848 0.813844 6 6 0 0.713834 0.944340 0.242760 7 1 0 0.573853 1.342212 1.260076 8 1 0 1.365522 1.653235 -0.282957 9 6 0 -2.346655 -0.951143 -0.145585 10 6 0 -1.707131 0.130553 0.301673 11 1 0 -3.091438 -1.466739 0.455042 12 1 0 -2.152437 -1.359914 -1.135306 13 1 0 -1.934238 0.502316 1.303334 14 6 0 -0.667449 0.907634 -0.459733 15 1 0 -1.011963 1.945648 -0.579089 16 1 0 -0.553352 0.491123 -1.468080 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1077588 1.8558885 1.6101253 ********************************************************************** 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 -- -10.18778 -10.18756 -10.18744 -10.18300 -10.17670 Alpha occ. eigenvalues -- -10.17336 -0.80866 -0.76469 -0.70975 -0.62993 Alpha occ. eigenvalues -- -0.55952 -0.54247 -0.47015 -0.45620 -0.42918 Alpha occ. eigenvalues -- -0.42694 -0.39004 -0.36727 -0.36043 -0.33536 Alpha occ. eigenvalues -- -0.32804 -0.25785 -0.24530 Alpha virt. eigenvalues -- 0.01897 0.02874 0.11465 0.12530 0.13010 Alpha virt. eigenvalues -- 0.13417 0.15068 0.17379 0.18027 0.18908 Alpha virt. eigenvalues -- 0.19363 0.20124 0.23670 0.29431 0.31096 Alpha virt. eigenvalues -- 0.37092 0.37666 0.49245 0.49561 0.52631 Alpha virt. eigenvalues -- 0.53910 0.55686 0.57960 0.61593 0.62902 Alpha virt. eigenvalues -- 0.63979 0.66329 0.67688 0.68829 0.70119 Alpha virt. eigenvalues -- 0.72192 0.76134 0.83432 0.84660 0.85766 Alpha virt. eigenvalues -- 0.86510 0.88742 0.89644 0.92159 0.92663 Alpha virt. eigenvalues -- 0.93611 0.96695 0.97784 1.00046 1.07860 Alpha virt. eigenvalues -- 1.14006 1.15086 1.23573 1.27753 1.38519 Alpha virt. eigenvalues -- 1.42085 1.47732 1.51557 1.57188 1.63029 Alpha virt. eigenvalues -- 1.68431 1.71002 1.80594 1.84177 1.87281 Alpha virt. eigenvalues -- 1.89314 1.94671 1.98400 1.98787 2.05193 Alpha virt. eigenvalues -- 2.09376 2.17596 2.19316 2.23509 2.24565 Alpha virt. eigenvalues -- 2.33398 2.36196 2.43005 2.48730 2.50202 Alpha virt. eigenvalues -- 2.57098 2.61793 2.77964 2.79476 2.87494 Alpha virt. eigenvalues -- 2.89324 4.10884 4.13185 4.18459 4.33349 Alpha virt. eigenvalues -- 4.42184 4.50171 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.009168 0.685394 0.366550 0.367739 -0.045468 -0.034870 2 C 0.685394 4.771144 -0.026046 -0.034918 0.366791 0.395970 3 H 0.366550 -0.026046 0.569435 -0.044170 -0.007779 0.005046 4 H 0.367739 -0.034918 -0.044170 0.577880 0.005910 -0.012370 5 H -0.045468 0.366791 -0.007779 0.005910 0.593628 -0.058068 6 C -0.034870 0.395970 0.005046 -0.012370 -0.058068 5.066795 7 H 0.000221 -0.036263 -0.000217 0.000193 -0.001111 0.365012 8 H -0.006149 -0.039696 0.000049 0.007211 0.005392 0.363192 9 C 0.000121 0.000577 0.000002 -0.000001 0.002267 -0.001483 10 C 0.000197 -0.003539 0.000002 0.000009 0.008084 -0.046789 11 H 0.000001 -0.000029 0.000000 0.000000 0.000035 -0.000124 12 H -0.000009 0.000022 0.000000 0.000000 0.000054 0.000224 13 H -0.000007 -0.000438 0.000000 0.000000 0.000132 -0.001347 14 C -0.000979 -0.046173 -0.000119 0.000134 -0.003504 0.344348 15 H -0.000035 0.005402 0.000003 -0.000015 0.000061 -0.037659 16 H 0.001504 -0.002276 -0.000046 0.000049 0.000037 -0.036366 7 8 9 10 11 12 1 C 0.000221 -0.006149 0.000121 0.000197 0.000001 -0.000009 2 C -0.036263 -0.039696 0.000577 -0.003539 -0.000029 0.000022 3 H -0.000217 0.000049 0.000002 0.000002 0.000000 0.000000 4 H 0.000193 0.007211 -0.000001 0.000009 0.000000 0.000000 5 H -0.001111 0.005392 0.002267 0.008084 0.000035 0.000054 6 C 0.365012 0.363192 -0.001483 -0.046789 -0.000124 0.000224 7 H 0.606800 -0.034631 0.000216 -0.005498 0.000004 0.000022 8 H -0.034631 0.596550 -0.000091 0.004309 0.000003 -0.000008 9 C 0.000216 -0.000091 5.007575 0.684272 0.364648 0.369253 10 C -0.005498 0.004309 0.684272 4.767239 -0.024834 -0.034788 11 H 0.000004 0.000003 0.364648 -0.024834 0.568985 -0.043575 12 H 0.000022 -0.000008 0.369253 -0.034788 -0.043575 0.570669 13 H 0.004442 -0.000071 -0.047396 0.366368 -0.008272 0.006123 14 C -0.045815 -0.029113 -0.035080 0.402637 0.005031 -0.012322 15 H -0.002238 -0.003740 0.000964 -0.034322 -0.000211 0.000149 16 H 0.005775 -0.002255 -0.006402 -0.039242 0.000060 0.006853 13 14 15 16 1 C -0.000007 -0.000979 -0.000035 0.001504 2 C -0.000438 -0.046173 0.005402 -0.002276 3 H 0.000000 -0.000119 0.000003 -0.000046 4 H 0.000000 0.000134 -0.000015 0.000049 5 H 0.000132 -0.003504 0.000061 0.000037 6 C -0.001347 0.344348 -0.037659 -0.036366 7 H 0.004442 -0.045815 -0.002238 0.005775 8 H -0.000071 -0.029113 -0.003740 -0.002255 9 C -0.047396 -0.035080 0.000964 -0.006402 10 C 0.366368 0.402637 -0.034322 -0.039242 11 H -0.008272 0.005031 -0.000211 0.000060 12 H 0.006123 -0.012322 0.000149 0.006853 13 H 0.612356 -0.058213 -0.002073 0.005397 14 C -0.058213 5.052045 0.359597 0.365766 15 H -0.002073 0.359597 0.604380 -0.033753 16 H 0.005397 0.365766 -0.033753 0.589709 Mulliken atomic charges: 1 1 C -0.343379 2 C -0.035922 3 H 0.137290 4 H 0.132350 5 H 0.133537 6 C -0.311511 7 H 0.143087 8 H 0.139048 9 C -0.339442 10 C -0.044106 11 H 0.138278 12 H 0.137333 13 H 0.122999 14 C -0.298239 15 H 0.143488 16 H 0.145190 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.073740 2 C 0.097615 6 C -0.029376 9 C -0.063830 10 C 0.078893 14 C -0.009561 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 790.2654 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1512 Y= 0.3579 Z= 0.0769 Tot= 0.3960 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.1582 YY= -36.8593 ZZ= -38.0935 XY= 0.6753 XZ= -1.6050 YZ= 0.0473 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1212 YY= 1.1777 ZZ= -0.0565 XY= 0.6753 XZ= -1.6050 YZ= 0.0473 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.9351 YYY= 0.1260 ZZZ= 0.1778 XYY= 0.4442 XXY= -4.3125 XXZ= -0.8178 XZZ= -3.4675 YZZ= 0.6895 YYZ= 0.0973 XYZ= -1.6203 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -787.2186 YYYY= -212.0510 ZZZZ= -92.1569 XXXY= 9.6333 XXXZ= -24.4492 YYYX= -3.9222 YYYZ= -1.4202 ZZZX= -1.1583 ZZZY= 2.1091 XXYY= -153.7346 XXZZ= -148.1467 YYZZ= -51.0807 XXYZ= -1.7924 YYXZ= 0.5407 ZZXY= 3.0971 N-N= 2.156765740274D+02 E-N=-9.733549721673D+02 KE= 2.322207033671D+02 1\1\GINC-CX1-15-36-2\FOpt\RB3LYP\6-31G(d)\C6H10\SCAN-USER-1\29-Oct-201 2\0\\# opt=noeigen b3lyp/6-31g(d) geom=connectivity\\Title Card Requir ed\\0,1\C,1.5930849298,-0.299130339,0.4971845584\C,0.3323146403,0.0631 15131,0.2568927947\H,1.9558576538,-0.4789014964,1.5059165916\H,2.31522 64558,-0.4273411575,-0.3073768095\H,-0.358464894,0.1732277436,1.093343 4056\C,-0.2433147376,0.3251653838,-1.1081212123\H,-0.5546412347,1.3791 069794,-1.179607462\H,0.5311876325,0.175837637,-1.8706534657\C,-3.2643 315101,-1.1607607452,0.2244474921\C,-2.6686424193,-0.2846380914,-0.585 8975345\H,-4.1347403792,-0.893581658,0.8179953362\H,-2.9056369112,-2.1 837075499,0.3207804654\H,-3.0637044909,0.7318668651,-0.6471617651\C,-1 .4654200531,-0.5671223358,-1.4443787269\H,-1.7286322242,-0.3939624924, -2.4984866525\H,-1.1821099481,-1.6230899943,-1.3553192355\\Version=EM6 4L-G09RevC.01\State=1-A\HF=-234.6113293\RMSD=3.413e-09\RMSF=1.801e-05\ Dipole=-0.0570724,0.0646056,-0.1297981\Quadrupole=-0.3060664,-0.253316 2,0.5593826,-0.9981501,-0.9245926,-0.5677736\PG=C01 [X(C6H10)]\\@ THE WHOLE OF SCIENCE IS NOTHING MORE THAN A REFINEMENT OF EVEYDAY THINKING. -- A. EINSTEIN Job cpu time: 0 days 0 hours 31 minutes 54.8 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 29 14:29:58 2012.