Entering Link 1 = C:\G09W\l1.exe PID= 4588. 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: EM64W-G09RevC.01 23-Sep-2011 11-Mar-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=2GB %chk=H:\3rdyearlabsmod3\Cope_Rearrangement\Boat_TS\Boat_TS_DFT_6_31G_opt_from_st arting_point_QST2.chk -------------------- # opt b3lyp/6-31g(d) -------------------- 1/14=-1,18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------------------------------------------- Boat DFT 6-31G optimisation from starting point for QST2 -------------------------------------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -2.17357 -0.97809 -0.25942 C -1.42085 -0.15225 0.43534 C -0.78824 1.10078 -0.12201 C 0.78825 1.10079 -0.12187 C 1.42078 -0.15233 0.43536 C 2.17363 -0.97804 -0.25942 H -2.61377 -1.85125 0.18315 H -1.24208 -0.34984 1.4774 H 1.24182 -0.35012 1.47735 H 2.37882 -0.8173 -1.30189 H 2.61376 -1.85127 0.18306 H -2.37858 -0.81755 -1.30195 H -1.13606 1.95157 0.45525 H -1.13519 1.24442 -1.13803 H 1.13537 1.24462 -1.13781 H 1.13596 1.95148 0.45559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3158 estimate D2E/DX2 ! ! R2 R(1,7) 1.0733 estimate D2E/DX2 ! ! R3 R(1,12) 1.0746 estimate D2E/DX2 ! ! R4 R(2,3) 1.5103 estimate D2E/DX2 ! ! R5 R(2,8) 1.0756 estimate D2E/DX2 ! ! R6 R(3,4) 1.5765 estimate D2E/DX2 ! ! R7 R(3,13) 1.0854 estimate D2E/DX2 ! ! R8 R(3,14) 1.0832 estimate D2E/DX2 ! ! R9 R(4,5) 1.5103 estimate D2E/DX2 ! ! R10 R(4,15) 1.0832 estimate D2E/DX2 ! ! R11 R(4,16) 1.0854 estimate D2E/DX2 ! ! R12 R(5,6) 1.3158 estimate D2E/DX2 ! ! R13 R(5,9) 1.0756 estimate D2E/DX2 ! ! R14 R(6,10) 1.0746 estimate D2E/DX2 ! ! R15 R(6,11) 1.0733 estimate D2E/DX2 ! ! A1 A(2,1,7) 121.8358 estimate D2E/DX2 ! ! A2 A(2,1,12) 121.8469 estimate D2E/DX2 ! ! A3 A(7,1,12) 116.3169 estimate D2E/DX2 ! ! A4 A(1,2,3) 124.4369 estimate D2E/DX2 ! ! A5 A(1,2,8) 119.4289 estimate D2E/DX2 ! ! A6 A(3,2,8) 116.125 estimate D2E/DX2 ! ! A7 A(2,3,4) 114.7616 estimate D2E/DX2 ! ! A8 A(2,3,13) 108.6537 estimate D2E/DX2 ! ! A9 A(2,3,14) 108.7848 estimate D2E/DX2 ! ! A10 A(4,3,13) 108.6875 estimate D2E/DX2 ! ! A11 A(4,3,14) 108.6859 estimate D2E/DX2 ! ! A12 A(13,3,14) 106.9943 estimate D2E/DX2 ! ! A13 A(3,4,5) 114.7616 estimate D2E/DX2 ! ! A14 A(3,4,15) 108.6858 estimate D2E/DX2 ! ! A15 A(3,4,16) 108.6877 estimate D2E/DX2 ! ! A16 A(5,4,15) 108.7846 estimate D2E/DX2 ! ! A17 A(5,4,16) 108.6539 estimate D2E/DX2 ! ! A18 A(15,4,16) 106.9942 estimate D2E/DX2 ! ! A19 A(4,5,6) 124.4368 estimate D2E/DX2 ! ! A20 A(4,5,9) 116.125 estimate D2E/DX2 ! ! A21 A(6,5,9) 119.4289 estimate D2E/DX2 ! ! A22 A(5,6,10) 121.847 estimate D2E/DX2 ! ! A23 A(5,6,11) 121.8358 estimate D2E/DX2 ! ! A24 A(10,6,11) 116.3169 estimate D2E/DX2 ! ! D1 D(7,1,2,3) -179.158 estimate D2E/DX2 ! ! D2 D(7,1,2,8) -0.3067 estimate D2E/DX2 ! ! D3 D(12,1,2,3) 1.0683 estimate D2E/DX2 ! ! D4 D(12,1,2,8) 179.9197 estimate D2E/DX2 ! ! D5 D(1,2,3,4) -116.5936 estimate D2E/DX2 ! ! D6 D(1,2,3,13) 121.5278 estimate D2E/DX2 ! ! D7 D(1,2,3,14) 5.3819 estimate D2E/DX2 ! ! D8 D(8,2,3,4) 64.5207 estimate D2E/DX2 ! ! D9 D(8,2,3,13) -57.3579 estimate D2E/DX2 ! ! D10 D(8,2,3,14) -173.5038 estimate D2E/DX2 ! ! D11 D(2,3,4,5) 0.0105 estimate D2E/DX2 ! ! D12 D(2,3,4,15) 122.0392 estimate D2E/DX2 ! ! D13 D(2,3,4,16) -121.8502 estimate D2E/DX2 ! ! D14 D(13,3,4,5) 121.8707 estimate D2E/DX2 ! ! D15 D(13,3,4,15) -116.1006 estimate D2E/DX2 ! ! D16 D(13,3,4,16) 0.01 estimate D2E/DX2 ! ! D17 D(14,3,4,5) -122.0187 estimate D2E/DX2 ! ! D18 D(14,3,4,15) 0.0101 estimate D2E/DX2 ! ! D19 D(14,3,4,16) 116.1207 estimate D2E/DX2 ! ! D20 D(3,4,5,6) 116.5938 estimate D2E/DX2 ! ! D21 D(3,4,5,9) -64.5206 estimate D2E/DX2 ! ! D22 D(15,4,5,6) -5.3813 estimate D2E/DX2 ! ! D23 D(15,4,5,9) 173.5043 estimate D2E/DX2 ! ! D24 D(16,4,5,6) -121.5272 estimate D2E/DX2 ! ! D25 D(16,4,5,9) 57.3584 estimate D2E/DX2 ! ! D26 D(4,5,6,10) -1.0683 estimate D2E/DX2 ! ! D27 D(4,5,6,11) 179.1579 estimate D2E/DX2 ! ! D28 D(9,5,6,10) -179.9196 estimate D2E/DX2 ! ! D29 D(9,5,6,11) 0.3067 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.173571 -0.978088 -0.259419 2 6 0 -1.420853 -0.152246 0.435343 3 6 0 -0.788245 1.100782 -0.122009 4 6 0 0.788253 1.100791 -0.121872 5 6 0 1.420778 -0.152332 0.435360 6 6 0 2.173628 -0.978037 -0.259423 7 1 0 -2.613769 -1.851246 0.183147 8 1 0 -1.242078 -0.349836 1.477403 9 1 0 1.241823 -0.350117 1.477352 10 1 0 2.378816 -0.817300 -1.301887 11 1 0 2.613760 -1.851271 0.183059 12 1 0 -2.378578 -0.817546 -1.301948 13 1 0 -1.136062 1.951572 0.455247 14 1 0 -1.135192 1.244424 -1.138032 15 1 0 1.135371 1.244616 -1.137812 16 1 0 1.135964 1.951483 0.455592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315787 0.000000 3 C 2.501942 1.510269 0.000000 4 C 3.621196 2.600142 1.576498 0.000000 5 C 3.752857 2.841630 2.600141 1.510269 0.000000 6 C 4.347200 3.752989 3.621196 2.501942 1.315787 7 H 1.073333 2.091233 3.484269 4.514567 4.384916 8 H 2.068558 1.075589 2.206440 2.963822 2.866298 9 H 3.882736 2.866143 2.963821 2.206440 1.075589 10 H 4.672989 4.230573 3.886055 2.757064 2.092378 11 H 4.886387 4.385024 4.514567 3.484268 2.091233 12 H 1.074555 2.092378 2.757064 3.886054 4.230349 13 H 3.189057 2.123100 1.085378 2.181716 3.311229 14 H 2.605716 2.123158 1.083194 2.180103 3.310509 15 H 4.081800 3.310637 2.180101 1.083194 2.123155 16 H 4.477349 3.311102 2.181718 1.085378 2.123103 6 7 8 9 10 6 C 0.000000 7 H 4.886465 0.000000 8 H 3.883072 2.410574 0.000000 9 H 2.068558 4.335198 2.483900 0.000000 10 H 1.074555 5.310394 4.588447 3.038944 0.000000 11 H 1.073333 5.227529 4.335564 2.410574 1.824653 12 H 4.672815 1.824653 3.038944 4.588061 4.757394 13 H 4.477434 4.088898 2.520421 3.463641 4.807134 14 H 4.081615 3.676259 3.064897 3.877240 4.077476 15 H 2.605711 5.038387 3.877356 3.064896 2.413416 16 H 3.189056 5.347474 3.463416 2.520429 3.507075 11 12 13 14 15 11 H 0.000000 12 H 5.310110 0.000000 13 H 5.347604 3.507079 0.000000 14 H 5.038179 2.413421 1.743157 0.000000 15 H 3.676255 4.077658 2.863046 2.270563 0.000000 16 H 4.088898 4.807128 2.272026 2.863166 1.743157 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 -2.173571 -0.978088 -0.259419 2 6 0 -1.420853 -0.152246 0.435343 3 6 0 -0.788245 1.100782 -0.122009 4 6 0 0.788253 1.100791 -0.121872 5 6 0 1.420778 -0.152332 0.435360 6 6 0 2.173628 -0.978037 -0.259423 7 1 0 -2.613769 -1.851246 0.183147 8 1 0 -1.242078 -0.349836 1.477403 9 1 0 1.241823 -0.350117 1.477352 10 1 0 2.378816 -0.817300 -1.301887 11 1 0 2.613760 -1.851271 0.183059 12 1 0 -2.378578 -0.817546 -1.301948 13 1 0 -1.136062 1.951572 0.455247 14 1 0 -1.135192 1.244424 -1.138032 15 1 0 1.135371 1.244616 -1.137812 16 1 0 1.135964 1.951483 0.455592 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6579068 2.2199473 1.7912578 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 218.6114472221 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=19758631. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.600919881 A.U. after 12 cycles Convg = 0.6629D-08 -V/T = 2.0091 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18352 -10.18337 -10.18014 -10.18013 -10.16733 Alpha occ. eigenvalues -- -10.16733 -0.80681 -0.76648 -0.71038 -0.63180 Alpha occ. eigenvalues -- -0.56804 -0.53403 -0.47883 -0.44639 -0.43745 Alpha occ. eigenvalues -- -0.42252 -0.39786 -0.37134 -0.35054 -0.33905 Alpha occ. eigenvalues -- -0.32051 -0.25234 -0.25005 Alpha virt. eigenvalues -- 0.02137 0.04179 0.10337 0.11202 0.13670 Alpha virt. eigenvalues -- 0.14054 0.15830 0.16015 0.17685 0.19167 Alpha virt. eigenvalues -- 0.22705 0.24277 0.25743 0.26577 0.35422 Alpha virt. eigenvalues -- 0.37084 0.40882 0.46274 0.52224 0.53071 Alpha virt. eigenvalues -- 0.56071 0.57773 0.58803 0.60213 0.62782 Alpha virt. eigenvalues -- 0.63954 0.66463 0.66894 0.69117 0.71052 Alpha virt. eigenvalues -- 0.71672 0.75705 0.81027 0.85541 0.85950 Alpha virt. eigenvalues -- 0.87650 0.87801 0.88157 0.91824 0.94169 Alpha virt. eigenvalues -- 0.94689 0.96797 0.98051 0.99771 1.09509 Alpha virt. eigenvalues -- 1.17576 1.21767 1.26468 1.35224 1.37665 Alpha virt. eigenvalues -- 1.40828 1.50594 1.51402 1.61106 1.65137 Alpha virt. eigenvalues -- 1.66048 1.70336 1.78410 1.81501 1.90802 Alpha virt. eigenvalues -- 1.94174 1.97144 1.99302 2.05959 2.07372 Alpha virt. eigenvalues -- 2.12264 2.16653 2.21014 2.24854 2.25464 Alpha virt. eigenvalues -- 2.32736 2.44599 2.46621 2.47378 2.51109 Alpha virt. eigenvalues -- 2.61883 2.63892 2.76189 2.83851 2.86102 Alpha virt. eigenvalues -- 2.93274 4.08770 4.16562 4.18144 4.36653 Alpha virt. eigenvalues -- 4.39592 4.57858 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.991987 0.700213 -0.034319 -0.000643 0.000714 -0.000572 2 C 0.700213 4.724772 0.412017 -0.047590 -0.000817 0.000713 3 C -0.034319 0.412017 5.068150 0.313891 -0.047589 -0.000641 4 C -0.000643 -0.047590 0.313891 5.068159 0.412014 -0.034319 5 C 0.000714 -0.000817 -0.047589 0.412014 4.724766 0.700211 6 C -0.000572 0.000713 -0.000641 -0.034319 0.700211 4.991997 7 H 0.365800 -0.024614 0.005649 -0.000173 0.000009 0.000022 8 H -0.049001 0.369154 -0.058333 -0.001863 0.001634 0.000393 9 H 0.000393 0.001638 -0.001865 -0.058332 0.369155 -0.049001 10 H 0.000005 0.000049 0.000185 -0.013934 -0.035341 0.370166 11 H 0.000022 0.000009 -0.000173 0.005649 -0.024613 0.365799 12 H 0.370166 -0.035341 -0.013934 0.000186 0.000049 0.000005 13 H 0.001558 -0.033932 0.364483 -0.036409 0.001865 -0.000109 14 H -0.008326 -0.037824 0.372412 -0.031797 0.002469 0.000280 15 H 0.000280 0.002471 -0.031796 0.372411 -0.037824 -0.008326 16 H -0.000108 0.001863 -0.036410 0.364484 -0.033932 0.001558 7 8 9 10 11 12 1 C 0.365800 -0.049001 0.000393 0.000005 0.000022 0.370166 2 C -0.024614 0.369154 0.001638 0.000049 0.000009 -0.035341 3 C 0.005649 -0.058333 -0.001865 0.000185 -0.000173 -0.013934 4 C -0.000173 -0.001863 -0.058332 -0.013934 0.005649 0.000186 5 C 0.000009 0.001634 0.369155 -0.035341 -0.024613 0.000049 6 C 0.000022 0.000393 -0.049001 0.370166 0.365799 0.000005 7 H 0.572738 -0.009021 -0.000012 0.000001 -0.000001 -0.046005 8 H -0.009021 0.613290 -0.000068 -0.000004 -0.000012 0.006734 9 H -0.000012 -0.000068 0.613287 0.006734 -0.009021 -0.000004 10 H 0.000001 -0.000004 0.006734 0.577270 -0.046006 -0.000005 11 H -0.000001 -0.000012 -0.009021 -0.046006 0.572738 0.000001 12 H -0.046005 0.006734 -0.000004 -0.000005 0.000001 0.577267 13 H -0.000254 -0.002393 0.000303 -0.000005 0.000005 0.000205 14 H 0.000057 0.005640 -0.000170 -0.000056 0.000002 0.007899 15 H 0.000002 -0.000170 0.005640 0.007899 0.000057 -0.000056 16 H 0.000005 0.000303 -0.002393 0.000205 -0.000254 -0.000005 13 14 15 16 1 C 0.001558 -0.008326 0.000280 -0.000108 2 C -0.033932 -0.037824 0.002471 0.001863 3 C 0.364483 0.372412 -0.031796 -0.036410 4 C -0.036409 -0.031797 0.372411 0.364484 5 C 0.001865 0.002469 -0.037824 -0.033932 6 C -0.000109 0.000280 -0.008326 0.001558 7 H -0.000254 0.000057 0.000002 0.000005 8 H -0.002393 0.005640 -0.000170 0.000303 9 H 0.000303 -0.000170 0.005640 -0.002393 10 H -0.000005 -0.000056 0.007899 0.000205 11 H 0.000005 0.000002 0.000057 -0.000254 12 H 0.000205 0.007899 -0.000056 -0.000005 13 H 0.601963 -0.036540 0.004268 -0.009980 14 H -0.036540 0.587622 -0.011288 0.004270 15 H 0.004268 -0.011288 0.587621 -0.036540 16 H -0.009980 0.004270 -0.036540 0.601962 Mulliken atomic charges: 1 1 C -0.338170 2 C -0.032780 3 C -0.311727 4 C -0.311733 5 C -0.032770 6 C -0.338176 7 H 0.135797 8 H 0.123717 9 H 0.123716 10 H 0.132838 11 H 0.135797 12 H 0.132840 13 H 0.144973 14 H 0.145352 15 H 0.145352 16 H 0.144974 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.069533 2 C 0.090937 3 C -0.021402 4 C -0.021407 5 C 0.090946 6 C -0.069541 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 731.1918 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.4009 Z= 0.1375 Tot= 0.4239 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.3320 YY= -37.3144 ZZ= -35.8056 XY= 0.0001 XZ= -0.0005 YZ= -0.4574 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.5147 YY= 0.5030 ZZ= 2.0118 XY= 0.0001 XZ= -0.0005 YZ= -0.4574 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0007 YYY= 0.5429 ZZZ= -0.3382 XYY= -0.0002 XXY= -5.6908 XXZ= -3.2840 XZZ= -0.0005 YZZ= -0.0213 YYZ= 1.9784 XYZ= -0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -681.6990 YYYY= -255.6421 ZZZZ= -96.5833 XXXY= 0.0009 XXXZ= -0.0054 YYYX= -0.0008 YYYZ= -0.6785 ZZZX= -0.0005 ZZZY= -1.4953 XXYY= -138.0946 XXZZ= -118.3657 YYZZ= -59.5432 XXYZ= -0.8112 YYXZ= 0.0002 ZZXY= 0.0011 N-N= 2.186114472221D+02 E-N=-9.794994559664D+02 KE= 2.324918182132D+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 -0.007043515 -0.008074544 -0.004920414 2 6 0.009486297 0.018016909 -0.000651600 3 6 0.007628783 -0.009346697 0.004841191 4 6 -0.007629583 -0.009347205 0.004838902 5 6 -0.009486493 0.018016146 -0.000651050 6 6 0.007044474 -0.008073408 -0.004920796 7 1 -0.004198334 -0.008284131 0.003952150 8 1 0.001519935 -0.002275010 0.010031986 9 1 -0.001521783 -0.002277031 0.010030847 10 1 0.001943790 0.001649348 -0.009699293 11 1 0.004197765 -0.008284812 0.003951329 12 1 -0.001942131 0.001647540 -0.009699887 13 1 -0.003016116 0.006876026 0.003780277 14 1 -0.003336134 0.001439619 -0.007333896 15 1 0.003337428 0.001442765 -0.007332939 16 1 0.003015616 0.006874485 0.003783194 ------------------------------------------------------------------- Cartesian Forces: Max 0.018016909 RMS 0.006985855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022405031 RMS 0.005373532 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00630 0.00630 0.01697 0.01697 Eigenvalues --- 0.03203 0.03203 0.03203 0.03203 0.03839 Eigenvalues --- 0.03839 0.05337 0.05337 0.09662 0.09662 Eigenvalues --- 0.13044 0.13044 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.22004 0.22004 0.25516 0.31323 0.31323 Eigenvalues --- 0.35352 0.35352 0.35611 0.35611 0.36533 Eigenvalues --- 0.36533 0.36660 0.36660 0.36812 0.36812 Eigenvalues --- 0.62993 0.62993 RFO step: Lambda=-4.40735948D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04748931 RMS(Int)= 0.00025127 Iteration 2 RMS(Cart)= 0.00046409 RMS(Int)= 0.00002499 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00002499 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48648 0.02240 0.00000 0.03532 0.03532 2.52180 R2 2.02830 0.01009 0.00000 0.02709 0.02709 2.05540 R3 2.03062 0.01002 0.00000 0.02702 0.02702 2.05763 R4 2.85399 -0.00042 0.00000 -0.00131 -0.00131 2.85269 R5 2.03257 0.01039 0.00000 0.02810 0.02810 2.06067 R6 2.97915 0.00090 0.00000 0.00347 0.00347 2.98262 R7 2.05107 0.00837 0.00000 0.02337 0.02337 2.07444 R8 2.04694 0.00814 0.00000 0.02258 0.02258 2.06952 R9 2.85399 -0.00042 0.00000 -0.00131 -0.00131 2.85269 R10 2.04694 0.00814 0.00000 0.02258 0.02258 2.06952 R11 2.05107 0.00837 0.00000 0.02337 0.02337 2.07444 R12 2.48648 0.02241 0.00000 0.03532 0.03532 2.52180 R13 2.03257 0.01039 0.00000 0.02810 0.02810 2.06067 R14 2.03062 0.01002 0.00000 0.02702 0.02702 2.05763 R15 2.02830 0.01009 0.00000 0.02709 0.02709 2.05540 A1 2.12644 0.00037 0.00000 0.00225 0.00225 2.12869 A2 2.12663 -0.00029 0.00000 -0.00177 -0.00178 2.12486 A3 2.03011 -0.00008 0.00000 -0.00047 -0.00047 2.02964 A4 2.17183 0.00154 0.00000 0.00686 0.00686 2.17869 A5 2.08443 -0.00120 0.00000 -0.00605 -0.00606 2.07837 A6 2.02676 -0.00035 0.00000 -0.00086 -0.00086 2.02590 A7 2.00297 0.00434 0.00000 0.02233 0.02228 2.02525 A8 1.89636 -0.00115 0.00000 -0.00353 -0.00356 1.89280 A9 1.89865 -0.00168 0.00000 -0.00661 -0.00670 1.89195 A10 1.89696 -0.00125 0.00000 -0.00478 -0.00480 1.89215 A11 1.89693 -0.00056 0.00000 0.00107 0.00104 1.89797 A12 1.86740 0.00005 0.00000 -0.01069 -0.01073 1.85667 A13 2.00297 0.00434 0.00000 0.02233 0.02228 2.02525 A14 1.89692 -0.00056 0.00000 0.00107 0.00104 1.89796 A15 1.89696 -0.00125 0.00000 -0.00478 -0.00480 1.89216 A16 1.89865 -0.00168 0.00000 -0.00661 -0.00671 1.89194 A17 1.89637 -0.00115 0.00000 -0.00352 -0.00356 1.89281 A18 1.86740 0.00005 0.00000 -0.01069 -0.01073 1.85667 A19 2.17183 0.00154 0.00000 0.00686 0.00686 2.17869 A20 2.02676 -0.00034 0.00000 -0.00086 -0.00086 2.02590 A21 2.08443 -0.00120 0.00000 -0.00605 -0.00606 2.07837 A22 2.12663 -0.00029 0.00000 -0.00178 -0.00178 2.12486 A23 2.12644 0.00037 0.00000 0.00225 0.00225 2.12869 A24 2.03011 -0.00008 0.00000 -0.00047 -0.00047 2.02964 D1 -3.12690 0.00000 0.00000 0.00080 0.00080 -3.12610 D2 -0.00535 -0.00007 0.00000 -0.00273 -0.00273 -0.00808 D3 0.01865 -0.00006 0.00000 -0.00082 -0.00082 0.01783 D4 3.14019 -0.00013 0.00000 -0.00435 -0.00434 3.13585 D5 -2.03494 -0.00034 0.00000 -0.01555 -0.01554 -2.05048 D6 2.12106 -0.00082 0.00000 -0.02198 -0.02197 2.09909 D7 0.09393 0.00065 0.00000 -0.00378 -0.00381 0.09013 D8 1.12610 -0.00026 0.00000 -0.01207 -0.01205 1.11405 D9 -1.00108 -0.00074 0.00000 -0.01850 -0.01849 -1.01957 D10 -3.02821 0.00073 0.00000 -0.00029 -0.00032 -3.02853 D11 0.00018 0.00000 0.00000 0.00011 0.00011 0.00030 D12 2.12999 0.00038 0.00000 0.00768 0.00773 2.13772 D13 -2.12669 -0.00054 0.00000 -0.00702 -0.00700 -2.13368 D14 2.12705 0.00054 0.00000 0.00723 0.00721 2.13425 D15 -2.02634 0.00092 0.00000 0.01480 0.01483 -2.01151 D16 0.00018 0.00000 0.00000 0.00010 0.00010 0.00028 D17 -2.12963 -0.00038 0.00000 -0.00747 -0.00752 -2.13714 D18 0.00018 0.00000 0.00000 0.00010 0.00010 0.00028 D19 2.02669 -0.00092 0.00000 -0.01460 -0.01462 2.01206 D20 2.03494 0.00034 0.00000 0.01555 0.01553 2.05048 D21 -1.12610 0.00026 0.00000 0.01207 0.01205 -1.11404 D22 -0.09392 -0.00065 0.00000 0.00378 0.00381 -0.09011 D23 3.02822 -0.00073 0.00000 0.00031 0.00033 3.02855 D24 -2.12105 0.00082 0.00000 0.02199 0.02198 -2.09907 D25 1.00109 0.00074 0.00000 0.01851 0.01850 1.01959 D26 -0.01865 0.00006 0.00000 0.00082 0.00082 -0.01782 D27 3.12690 0.00000 0.00000 -0.00080 -0.00080 3.12610 D28 -3.14019 0.00013 0.00000 0.00434 0.00434 -3.13585 D29 0.00535 0.00007 0.00000 0.00273 0.00272 0.00808 Item Value Threshold Converged? Maximum Force 0.022405 0.000450 NO RMS Force 0.005374 0.000300 NO Maximum Displacement 0.174903 0.001800 NO RMS Displacement 0.047609 0.001200 NO Predicted change in Energy=-2.234358D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.240580 -0.971560 -0.261155 2 6 0 -1.451878 -0.151056 0.435661 3 6 0 -0.789160 1.086173 -0.120119 4 6 0 0.789175 1.086184 -0.119930 5 6 0 1.451773 -0.151202 0.435645 6 6 0 2.240652 -0.971489 -0.261227 7 1 0 -2.706324 -1.844320 0.190947 8 1 0 -1.274277 -0.356609 1.491743 9 1 0 1.273918 -0.357073 1.491621 10 1 0 2.451911 -0.804085 -1.316190 11 1 0 2.706297 -1.844379 0.190725 12 1 0 -2.451588 -0.804474 -1.316218 13 1 0 -1.135963 1.954305 0.455310 14 1 0 -1.140980 1.235388 -1.146423 15 1 0 1.141234 1.235688 -1.146109 16 1 0 1.135837 1.954159 0.455821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334478 0.000000 3 C 2.522058 1.509577 0.000000 4 C 3.665197 2.619496 1.578335 0.000000 5 C 3.846035 2.903650 2.619494 1.509577 0.000000 6 C 4.481231 3.846237 3.665194 2.522056 1.334478 7 H 1.087669 2.121477 3.515689 4.571981 4.496253 8 H 2.093934 1.090460 2.216993 2.989477 2.930679 9 H 3.975112 2.930437 2.989475 2.216994 1.090459 10 H 4.812548 4.328394 3.938046 2.787265 2.120250 11 H 5.043570 4.496416 4.571978 3.515688 2.121477 12 H 1.088853 2.120250 2.787269 3.938050 4.328050 13 H 3.208456 2.129021 1.097745 2.188765 3.336154 14 H 2.619817 2.126470 1.095144 2.191221 3.338853 15 H 4.134217 3.339054 2.191217 1.095145 2.126463 16 H 4.524829 3.335956 2.188771 1.097745 2.129029 6 7 8 9 10 6 C 0.000000 7 H 5.043695 0.000000 8 H 3.975639 2.440515 0.000000 9 H 2.093933 4.443645 2.548195 0.000000 10 H 1.088854 5.473659 4.687132 3.077546 0.000000 11 H 1.087669 5.412621 4.444218 2.440516 1.848707 12 H 4.812278 1.848707 3.077547 4.686526 4.903500 13 H 4.524956 4.118917 2.536463 3.496275 4.860018 14 H 4.133922 3.704519 3.084176 3.914964 4.134869 15 H 2.619803 5.106650 3.915146 3.084172 2.430530 16 H 3.208456 5.409326 3.495917 2.536482 3.532702 11 12 13 14 15 11 H 0.000000 12 H 5.473214 0.000000 13 H 5.409526 3.532711 0.000000 14 H 5.106317 2.430547 1.755681 0.000000 15 H 3.704506 4.135162 2.875166 2.282214 0.000000 16 H 4.118921 4.860020 2.271800 2.875363 1.755679 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 -2.240574 -0.969952 -0.261690 2 6 0 -1.451883 -0.149738 0.435480 3 6 0 -0.789159 1.087724 -0.119774 4 6 0 0.789176 1.087737 -0.119562 5 6 0 1.451767 -0.149879 0.435506 6 6 0 2.240658 -0.969874 -0.261696 7 1 0 -2.706323 -1.842902 0.190041 8 1 0 -1.274297 -0.355731 1.491479 9 1 0 1.273898 -0.356191 1.491394 10 1 0 2.451933 -0.802030 -1.316586 11 1 0 2.706298 -1.842952 0.189899 12 1 0 -2.451567 -0.802426 -1.316687 13 1 0 -1.135972 1.955615 0.456012 14 1 0 -1.140964 1.237367 -1.146021 15 1 0 1.141250 1.237670 -1.145674 16 1 0 1.135828 1.955473 0.456556 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7199118 2.1141988 1.7300863 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 216.2802651286 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=19758631. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.603019109 A.U. after 11 cycles Convg = 0.6354D-08 -V/T = 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000427458 0.000267636 0.000972099 2 6 0.000466103 0.001158201 -0.001515572 3 6 0.001650771 -0.002228296 0.000586407 4 6 -0.001650910 -0.002227844 0.000586556 5 6 -0.000465816 0.001157579 -0.001517038 6 6 -0.000427721 0.000267408 0.000971997 7 1 0.000225302 0.000564858 0.000082839 8 1 -0.000129882 -0.000819308 -0.000005972 9 1 0.000129743 -0.000819453 -0.000006551 10 1 -0.000306155 0.000211577 0.000245476 11 1 -0.000225281 0.000564843 0.000082930 12 1 0.000306148 0.000211632 0.000245517 13 1 -0.000336836 0.000455991 -0.000030487 14 1 -0.000109191 0.000388819 -0.000335248 15 1 0.000109029 0.000391939 -0.000334876 16 1 0.000337237 0.000454419 -0.000028077 ------------------------------------------------------------------- Cartesian Forces: Max 0.002228296 RMS 0.000789298 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002499873 RMS 0.000623123 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.10D-03 DEPred=-2.23D-03 R= 9.40D-01 SS= 1.41D+00 RLast= 1.18D-01 DXNew= 5.0454D-01 3.5320D-01 Trust test= 9.40D-01 RLast= 1.18D-01 DXMaxT set to 3.53D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00627 0.00630 0.01694 0.01694 Eigenvalues --- 0.03202 0.03203 0.03203 0.03205 0.03692 Eigenvalues --- 0.03693 0.05283 0.05299 0.09881 0.09883 Eigenvalues --- 0.13183 0.13188 0.15897 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16008 0.21982 0.22001 Eigenvalues --- 0.22006 0.22336 0.25455 0.30807 0.31323 Eigenvalues --- 0.34996 0.35352 0.35523 0.35611 0.36471 Eigenvalues --- 0.36533 0.36660 0.36701 0.36812 0.37613 Eigenvalues --- 0.62993 0.66542 RFO step: Lambda=-1.10904786D-04 EMin= 2.29999944D-03 Quartic linear search produced a step of -0.03208. Iteration 1 RMS(Cart)= 0.01580578 RMS(Int)= 0.00011158 Iteration 2 RMS(Cart)= 0.00015650 RMS(Int)= 0.00000128 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000128 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52180 -0.00189 -0.00113 -0.00099 -0.00213 2.51967 R2 2.05540 -0.00051 -0.00087 0.00010 -0.00077 2.05463 R3 2.05763 -0.00027 -0.00087 0.00075 -0.00012 2.05751 R4 2.85269 -0.00178 0.00004 -0.00557 -0.00553 2.84716 R5 2.06067 0.00013 -0.00090 0.00185 0.00094 2.06162 R6 2.98262 -0.00250 -0.00011 -0.00929 -0.00940 2.97322 R7 2.07444 0.00045 -0.00075 0.00248 0.00173 2.07617 R8 2.06952 0.00040 -0.00072 0.00231 0.00158 2.07111 R9 2.85269 -0.00178 0.00004 -0.00557 -0.00553 2.84716 R10 2.06952 0.00040 -0.00072 0.00231 0.00158 2.07111 R11 2.07444 0.00045 -0.00075 0.00248 0.00173 2.07617 R12 2.52180 -0.00189 -0.00113 -0.00099 -0.00213 2.51967 R13 2.06067 0.00013 -0.00090 0.00184 0.00094 2.06161 R14 2.05763 -0.00027 -0.00087 0.00075 -0.00012 2.05751 R15 2.05540 -0.00051 -0.00087 0.00010 -0.00077 2.05463 A1 2.12869 -0.00017 -0.00007 -0.00090 -0.00098 2.12771 A2 2.12486 -0.00028 0.00006 -0.00176 -0.00171 2.12315 A3 2.02964 0.00045 0.00002 0.00267 0.00268 2.03232 A4 2.17869 0.00000 -0.00022 0.00038 0.00016 2.17885 A5 2.07837 -0.00076 0.00019 -0.00493 -0.00474 2.07363 A6 2.02590 0.00076 0.00003 0.00457 0.00460 2.03050 A7 2.02525 -0.00076 -0.00071 -0.00178 -0.00249 2.02276 A8 1.89280 0.00021 0.00011 -0.00001 0.00011 1.89291 A9 1.89195 0.00039 0.00022 0.00297 0.00319 1.89514 A10 1.89215 0.00023 0.00015 -0.00008 0.00008 1.89223 A11 1.89797 0.00023 -0.00003 0.00182 0.00179 1.89976 A12 1.85667 -0.00028 0.00034 -0.00315 -0.00280 1.85387 A13 2.02525 -0.00076 -0.00071 -0.00178 -0.00249 2.02276 A14 1.89796 0.00023 -0.00003 0.00182 0.00179 1.89975 A15 1.89216 0.00023 0.00015 -0.00007 0.00008 1.89224 A16 1.89194 0.00039 0.00022 0.00297 0.00319 1.89513 A17 1.89281 0.00021 0.00011 0.00000 0.00011 1.89293 A18 1.85667 -0.00028 0.00034 -0.00315 -0.00280 1.85387 A19 2.17869 0.00000 -0.00022 0.00038 0.00016 2.17885 A20 2.02590 0.00076 0.00003 0.00457 0.00460 2.03050 A21 2.07837 -0.00076 0.00019 -0.00493 -0.00474 2.07363 A22 2.12486 -0.00028 0.00006 -0.00176 -0.00171 2.12315 A23 2.12869 -0.00017 -0.00007 -0.00090 -0.00098 2.12771 A24 2.02964 0.00045 0.00002 0.00267 0.00268 2.03232 D1 -3.12610 0.00012 -0.00003 0.00348 0.00346 -3.12264 D2 -0.00808 0.00015 0.00009 0.00455 0.00464 -0.00344 D3 0.01783 0.00004 0.00003 0.00111 0.00114 0.01897 D4 3.13585 0.00007 0.00014 0.00218 0.00232 3.13816 D5 -2.05048 -0.00017 0.00050 -0.02080 -0.02030 -2.07078 D6 2.09909 -0.00011 0.00070 -0.01945 -0.01874 2.08035 D7 0.09013 -0.00009 0.00012 -0.01730 -0.01717 0.07295 D8 1.11405 -0.00018 0.00039 -0.02173 -0.02134 1.09270 D9 -1.01957 -0.00012 0.00059 -0.02037 -0.01978 -1.03935 D10 -3.02853 -0.00011 0.00001 -0.01822 -0.01821 -3.04675 D11 0.00030 0.00000 0.00000 0.00041 0.00041 0.00071 D12 2.13772 0.00016 -0.00025 0.00452 0.00427 2.14198 D13 -2.13368 0.00007 0.00022 0.00172 0.00194 -2.13174 D14 2.13425 -0.00007 -0.00023 -0.00090 -0.00113 2.13312 D15 -2.01151 0.00009 -0.00048 0.00320 0.00273 -2.00879 D16 0.00028 0.00000 0.00000 0.00040 0.00040 0.00068 D17 -2.13714 -0.00016 0.00024 -0.00370 -0.00345 -2.14060 D18 0.00028 0.00000 0.00000 0.00041 0.00040 0.00068 D19 2.01206 -0.00009 0.00047 -0.00239 -0.00192 2.01014 D20 2.05048 0.00017 -0.00050 0.02081 0.02031 2.07079 D21 -1.11404 0.00018 -0.00039 0.02174 0.02136 -1.09269 D22 -0.09011 0.00009 -0.00012 0.01731 0.01719 -0.07292 D23 3.02855 0.00011 -0.00001 0.01825 0.01824 3.04679 D24 -2.09907 0.00011 -0.00071 0.01947 0.01876 -2.08031 D25 1.01959 0.00012 -0.00059 0.02040 0.01981 1.03940 D26 -0.01782 -0.00004 -0.00003 -0.00111 -0.00114 -0.01896 D27 3.12610 -0.00012 0.00003 -0.00348 -0.00346 3.12265 D28 -3.13585 -0.00007 -0.00014 -0.00218 -0.00232 -3.13817 D29 0.00808 -0.00015 -0.00009 -0.00455 -0.00464 0.00344 Item Value Threshold Converged? Maximum Force 0.002500 0.000450 NO RMS Force 0.000623 0.000300 NO Maximum Displacement 0.046769 0.001800 NO RMS Displacement 0.015819 0.001200 NO Predicted change in Energy=-5.940066D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.249249 -0.964890 -0.255473 2 6 0 -1.444792 -0.154065 0.432450 3 6 0 -0.786662 1.081299 -0.124986 4 6 0 0.786697 1.081312 -0.124595 5 6 0 1.444566 -0.154437 0.432295 6 6 0 2.249383 -0.964757 -0.255803 7 1 0 -2.713395 -1.836101 0.200270 8 1 0 -1.251785 -0.372876 1.483670 9 1 0 1.251030 -0.374005 1.483259 10 1 0 2.476660 -0.787466 -1.305743 11 1 0 2.713314 -1.836287 0.199549 12 1 0 -2.476001 -0.788354 -1.305654 13 1 0 -1.133909 1.950245 0.450699 14 1 0 -1.140478 1.232724 -1.151174 15 1 0 1.141009 1.233440 -1.150509 16 1 0 1.133660 1.949869 0.451847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333352 0.000000 3 C 2.518547 1.506650 0.000000 4 C 3.663474 2.610746 1.573358 0.000000 5 C 3.843713 2.889358 2.610744 1.506650 0.000000 6 C 4.498632 3.844196 3.663472 2.518544 1.333352 7 H 1.087263 2.119554 3.511313 4.568093 4.491155 8 H 2.090462 1.090960 2.217823 2.976002 2.902312 9 H 3.952757 2.901728 2.975995 2.217824 1.090958 10 H 4.844458 4.335931 3.941540 2.782700 2.118189 11 H 5.058993 4.491542 4.568091 3.511311 2.119554 12 H 1.088789 2.118188 2.782705 3.941541 4.335108 13 H 3.200105 2.127228 1.098663 2.185117 3.328447 14 H 2.619382 2.126889 1.095983 2.188788 3.333773 15 H 4.138550 3.334261 2.188780 1.095983 2.126880 16 H 4.521083 3.327961 2.185127 1.098663 2.127239 6 7 8 9 10 6 C 0.000000 7 H 5.059289 0.000000 8 H 3.954019 2.434019 0.000000 9 H 2.090462 4.415931 2.502815 0.000000 10 H 1.088790 5.504942 4.674828 3.074354 0.000000 11 H 1.087263 5.426709 4.417301 2.434020 1.849848 12 H 4.843816 1.849848 3.074355 4.673380 4.952661 13 H 4.521399 4.110220 2.545155 3.486581 4.859667 14 H 4.137846 3.703803 3.087514 3.903988 4.145932 15 H 2.619363 5.109121 3.904435 3.087509 2.427369 16 H 3.200102 5.403396 3.485706 2.545186 3.519343 11 12 13 14 15 11 H 0.000000 12 H 5.503888 0.000000 13 H 5.403889 3.519362 0.000000 14 H 5.108326 2.427394 1.755243 0.000000 15 H 3.703784 4.146623 2.872791 2.281488 0.000000 16 H 4.110223 4.859663 2.267569 2.873269 1.755241 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 -2.249216 -0.960354 -0.265447 2 6 0 -1.444816 -0.156905 0.431143 3 6 0 -0.786659 1.084341 -0.113037 4 6 0 0.786699 1.084366 -0.112534 5 6 0 1.444542 -0.157246 0.431190 6 6 0 2.249417 -0.960172 -0.265456 7 1 0 -2.713384 -1.836382 0.180943 8 1 0 -1.251881 -0.386916 1.479983 9 1 0 1.250934 -0.388014 1.479737 10 1 0 2.476767 -0.771688 -1.313429 11 1 0 2.713325 -1.836504 0.180607 12 1 0 -2.475894 -0.772629 -1.313702 13 1 0 -1.133958 1.947093 0.471860 14 1 0 -1.140405 1.246700 -1.137577 15 1 0 1.141082 1.247432 -1.136742 16 1 0 1.133611 1.946728 0.473165 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7767135 2.1110550 1.7309331 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 216.5498234343 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=19758631. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.603089412 A.U. after 10 cycles Convg = 0.8963D-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 -0.000250418 -0.000129026 0.000131634 2 6 -0.000000903 0.000247735 -0.000219213 3 6 0.000500789 -0.000285669 0.000267281 4 6 -0.000500927 -0.000283335 0.000271880 5 6 0.000000593 0.000244846 -0.000223349 6 6 0.000250204 -0.000129019 0.000131388 7 1 0.000119094 0.000244181 -0.000049180 8 1 -0.000093070 -0.000164760 -0.000261341 9 1 0.000092955 -0.000164831 -0.000263082 10 1 -0.000112515 -0.000002977 0.000188659 11 1 -0.000118902 0.000244308 -0.000049105 12 1 0.000112547 -0.000002783 0.000188890 13 1 -0.000283162 0.000073464 -0.000196058 14 1 -0.000131458 0.000015536 0.000135923 15 1 0.000130789 0.000022022 0.000136727 16 1 0.000284384 0.000070308 -0.000191054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000500927 RMS 0.000204034 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000410375 RMS 0.000153635 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -7.03D-05 DEPred=-5.94D-05 R= 1.18D+00 SS= 1.41D+00 RLast= 7.03D-02 DXNew= 5.9401D-01 2.1090D-01 Trust test= 1.18D+00 RLast= 7.03D-02 DXMaxT set to 3.53D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00490 0.00630 0.01688 0.01697 Eigenvalues --- 0.03164 0.03203 0.03203 0.03206 0.03700 Eigenvalues --- 0.03776 0.05088 0.05298 0.09840 0.09864 Eigenvalues --- 0.13174 0.13182 0.15037 0.15998 0.16000 Eigenvalues --- 0.16000 0.16001 0.16007 0.21908 0.21997 Eigenvalues --- 0.22001 0.22738 0.27864 0.31323 0.32128 Eigenvalues --- 0.35079 0.35352 0.35611 0.35666 0.36533 Eigenvalues --- 0.36660 0.36680 0.36768 0.36812 0.37418 Eigenvalues --- 0.62993 0.66049 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.85825160D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.21024 -0.21024 Iteration 1 RMS(Cart)= 0.01580724 RMS(Int)= 0.00006510 Iteration 2 RMS(Cart)= 0.00010721 RMS(Int)= 0.00000186 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000186 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.51967 -0.00020 -0.00045 -0.00006 -0.00051 2.51916 R2 2.05463 -0.00027 -0.00016 -0.00066 -0.00082 2.05381 R3 2.05751 -0.00021 -0.00003 -0.00049 -0.00052 2.05700 R4 2.84716 -0.00019 -0.00116 -0.00058 -0.00174 2.84542 R5 2.06162 -0.00024 0.00020 -0.00060 -0.00041 2.06121 R6 2.97322 0.00003 -0.00198 0.00042 -0.00156 2.97166 R7 2.07617 0.00004 0.00036 0.00027 0.00064 2.07681 R8 2.07111 -0.00008 0.00033 -0.00016 0.00018 2.07129 R9 2.84716 -0.00019 -0.00116 -0.00058 -0.00174 2.84542 R10 2.07111 -0.00008 0.00033 -0.00016 0.00018 2.07129 R11 2.07617 0.00004 0.00036 0.00027 0.00064 2.07681 R12 2.51967 -0.00020 -0.00045 -0.00006 -0.00051 2.51916 R13 2.06161 -0.00024 0.00020 -0.00061 -0.00041 2.06120 R14 2.05751 -0.00021 -0.00003 -0.00049 -0.00051 2.05700 R15 2.05463 -0.00027 -0.00016 -0.00066 -0.00082 2.05381 A1 2.12771 -0.00005 -0.00021 -0.00032 -0.00053 2.12718 A2 2.12315 -0.00004 -0.00036 -0.00028 -0.00063 2.12252 A3 2.03232 0.00009 0.00056 0.00060 0.00116 2.03349 A4 2.17885 0.00014 0.00003 0.00082 0.00085 2.17971 A5 2.07363 -0.00028 -0.00100 -0.00191 -0.00291 2.07073 A6 2.03050 0.00014 0.00097 0.00104 0.00200 2.03250 A7 2.02276 0.00041 -0.00052 0.00319 0.00266 2.02542 A8 1.89291 -0.00017 0.00002 -0.00055 -0.00053 1.89238 A9 1.89514 -0.00024 0.00067 -0.00233 -0.00166 1.89349 A10 1.89223 0.00004 0.00002 0.00170 0.00171 1.89394 A11 1.89976 0.00002 0.00038 0.00054 0.00092 1.90068 A12 1.85387 -0.00009 -0.00059 -0.00311 -0.00370 1.85017 A13 2.02276 0.00041 -0.00052 0.00318 0.00266 2.02541 A14 1.89975 0.00002 0.00038 0.00052 0.00090 1.90065 A15 1.89224 0.00004 0.00002 0.00173 0.00174 1.89399 A16 1.89513 -0.00024 0.00067 -0.00235 -0.00168 1.89345 A17 1.89293 -0.00017 0.00002 -0.00052 -0.00051 1.89242 A18 1.85387 -0.00009 -0.00059 -0.00311 -0.00370 1.85016 A19 2.17885 0.00014 0.00003 0.00081 0.00085 2.17970 A20 2.03050 0.00014 0.00097 0.00104 0.00201 2.03251 A21 2.07363 -0.00028 -0.00100 -0.00191 -0.00290 2.07073 A22 2.12315 -0.00004 -0.00036 -0.00027 -0.00063 2.12252 A23 2.12771 -0.00005 -0.00021 -0.00032 -0.00053 2.12718 A24 2.03232 0.00009 0.00056 0.00060 0.00116 2.03348 D1 -3.12264 0.00005 0.00073 0.00239 0.00311 -3.11953 D2 -0.00344 0.00001 0.00097 -0.00060 0.00038 -0.00307 D3 0.01897 0.00006 0.00024 0.00281 0.00305 0.02201 D4 3.13816 0.00002 0.00049 -0.00018 0.00031 3.13848 D5 -2.07078 -0.00006 -0.00427 -0.01217 -0.01644 -2.08722 D6 2.08035 -0.00026 -0.00394 -0.01620 -0.02014 2.06020 D7 0.07295 0.00006 -0.00361 -0.01103 -0.01464 0.05831 D8 1.09270 -0.00002 -0.00449 -0.00922 -0.01370 1.07900 D9 -1.03935 -0.00022 -0.00416 -0.01325 -0.01740 -1.05676 D10 -3.04675 0.00011 -0.00383 -0.00808 -0.01191 -3.05865 D11 0.00071 0.00000 0.00009 0.00135 0.00143 0.00214 D12 2.14198 -0.00001 0.00090 0.00094 0.00183 2.14382 D13 -2.13174 -0.00009 0.00041 -0.00154 -0.00114 -2.13288 D14 2.13312 0.00009 -0.00024 0.00418 0.00395 2.13707 D15 -2.00879 0.00008 0.00057 0.00377 0.00435 -2.00444 D16 0.00068 0.00000 0.00008 0.00129 0.00138 0.00205 D17 -2.14060 0.00001 -0.00073 0.00171 0.00098 -2.13962 D18 0.00068 0.00000 0.00008 0.00130 0.00138 0.00206 D19 2.01014 -0.00008 -0.00040 -0.00118 -0.00159 2.00855 D20 2.07079 0.00006 0.00427 0.01217 0.01644 2.08723 D21 -1.09269 0.00002 0.00449 0.00924 0.01372 -1.07897 D22 -0.07292 -0.00006 0.00361 0.01108 0.01470 -0.05822 D23 3.04679 -0.00011 0.00383 0.00814 0.01198 3.05877 D24 -2.08031 0.00026 0.00394 0.01626 0.02020 -2.06011 D25 1.03940 0.00022 0.00416 0.01332 0.01748 1.05688 D26 -0.01896 -0.00006 -0.00024 -0.00280 -0.00304 -0.02200 D27 3.12265 -0.00005 -0.00073 -0.00238 -0.00311 3.11954 D28 -3.13817 -0.00002 -0.00049 0.00017 -0.00032 -3.13849 D29 0.00344 -0.00001 -0.00098 0.00059 -0.00039 0.00305 Item Value Threshold Converged? Maximum Force 0.000410 0.000450 YES RMS Force 0.000154 0.000300 YES Maximum Displacement 0.052817 0.001800 NO RMS Displacement 0.015789 0.001200 NO Predicted change in Energy=-1.307497D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.267221 -0.957526 -0.251295 2 6 0 -1.447782 -0.157049 0.430515 3 6 0 -0.786212 1.075153 -0.127360 4 6 0 0.786320 1.075176 -0.126271 5 6 0 1.447146 -0.158200 0.429885 6 6 0 2.267559 -0.957184 -0.252505 7 1 0 -2.734690 -1.825127 0.206894 8 1 0 -1.247583 -0.383835 1.478471 9 1 0 1.245476 -0.387258 1.477061 10 1 0 2.504610 -0.772218 -1.298671 11 1 0 2.734415 -1.825759 0.204463 12 1 0 -2.502811 -0.774826 -1.298189 13 1 0 -1.135612 1.946146 0.444558 14 1 0 -1.140559 1.225508 -1.153624 15 1 0 1.142048 1.227658 -1.151743 16 1 0 1.134943 1.944991 0.447912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333082 0.000000 3 C 2.518040 1.505729 0.000000 4 C 3.670371 2.611437 1.572533 0.000000 5 C 3.859981 2.894929 2.611431 1.505729 0.000000 6 C 4.534780 3.861411 3.670364 2.518034 1.333082 7 H 1.086829 2.118637 3.509974 4.573868 4.507341 8 H 2.088270 1.090745 2.218153 2.973328 2.900347 9 H 3.956192 2.898603 2.973310 2.218156 1.090741 10 H 4.888937 4.357743 3.951488 2.782069 2.117347 11 H 5.096853 4.508489 4.573862 3.509970 2.118638 12 H 1.088517 2.117345 2.782081 3.951492 4.355300 13 H 3.193127 2.126282 1.099000 2.185922 3.331535 14 H 2.617098 2.124934 1.096077 2.188816 3.334421 15 H 4.148367 3.335892 2.188791 1.096078 2.124909 16 H 4.526391 3.330067 2.185954 1.099000 2.126313 6 7 8 9 10 6 C 0.000000 7 H 5.097732 0.000000 8 H 3.959953 2.430168 0.000000 9 H 2.088269 4.418429 2.493062 0.000000 10 H 1.088517 5.552082 4.684263 3.072182 0.000000 11 H 1.086829 5.469106 4.422505 2.430170 1.849912 12 H 4.887038 1.849912 3.072184 4.679945 5.007422 13 H 4.527338 4.103174 2.551534 3.490045 4.866166 14 H 4.146254 3.701167 3.086967 3.900600 4.159231 15 H 2.617048 5.118056 3.901958 3.086951 2.424390 16 H 3.193121 5.407952 3.487394 2.551617 3.508527 11 12 13 14 15 11 H 0.000000 12 H 5.548961 0.000000 13 H 5.409438 3.508574 0.000000 14 H 5.115667 2.424452 1.753148 0.000000 15 H 3.701119 4.161297 2.872654 2.282609 0.000000 16 H 4.103185 4.866162 2.270558 2.874105 1.753144 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 -2.267096 -0.950790 -0.268227 2 6 0 -1.447868 -0.162487 0.427871 3 6 0 -0.786205 1.079429 -0.107914 4 6 0 0.786327 1.079492 -0.106414 5 6 0 1.447060 -0.163519 0.427977 6 6 0 2.267684 -0.950257 -0.268247 7 1 0 -2.734648 -1.826390 0.174398 8 1 0 -1.247932 -0.407796 1.471698 9 1 0 1.245127 -0.411100 1.470878 10 1 0 2.505000 -0.746777 -1.310911 11 1 0 2.734458 -1.826774 0.173384 12 1 0 -2.502422 -0.749581 -1.311781 13 1 0 -1.135790 1.940140 0.479255 14 1 0 -1.140291 1.247929 -1.131445 15 1 0 1.142316 1.250131 -1.128931 16 1 0 1.134765 1.939011 0.483179 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8406301 2.0893752 1.7202251 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 216.4390220008 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=19758631. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.603104327 A.U. after 10 cycles Convg = 0.4862D-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 -0.000161987 -0.000026211 -0.000178520 2 6 0.000014000 -0.000154571 0.000344698 3 6 0.000177128 0.000332014 -0.000104785 4 6 -0.000177020 0.000340502 -0.000088585 5 6 -0.000015625 -0.000164378 0.000331847 6 6 0.000161597 -0.000025427 -0.000179119 7 1 -0.000019121 -0.000000299 -0.000008385 8 1 0.000061958 0.000032585 -0.000064046 9 1 -0.000062476 0.000031979 -0.000069005 10 1 0.000007335 -0.000061761 -0.000006477 11 1 0.000019526 -0.000000042 -0.000008497 12 1 -0.000006843 -0.000061428 -0.000005770 13 1 0.000015364 -0.000068929 -0.000022384 14 1 0.000049548 -0.000057429 0.000032832 15 1 -0.000051596 -0.000037760 0.000034664 16 1 -0.000011788 -0.000078844 -0.000008469 ------------------------------------------------------------------- Cartesian Forces: Max 0.000344698 RMS 0.000125584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000265967 RMS 0.000073031 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.49D-05 DEPred=-1.31D-05 R= 1.14D+00 SS= 1.41D+00 RLast= 5.69D-02 DXNew= 5.9401D-01 1.7075D-01 Trust test= 1.14D+00 RLast= 5.69D-02 DXMaxT set to 3.53D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00226 0.00388 0.00630 0.01685 0.01692 Eigenvalues --- 0.03126 0.03203 0.03203 0.03209 0.03677 Eigenvalues --- 0.03755 0.05286 0.05320 0.09899 0.10016 Eigenvalues --- 0.13194 0.13208 0.15692 0.15997 0.16000 Eigenvalues --- 0.16000 0.16003 0.16200 0.21991 0.22001 Eigenvalues --- 0.22028 0.22492 0.28174 0.31323 0.33528 Eigenvalues --- 0.35313 0.35352 0.35611 0.35745 0.36533 Eigenvalues --- 0.36660 0.36695 0.36812 0.36920 0.37573 Eigenvalues --- 0.62993 0.68198 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-6.40420136D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.07879 -0.07444 -0.00435 Iteration 1 RMS(Cart)= 0.00496169 RMS(Int)= 0.00000875 Iteration 2 RMS(Cart)= 0.00001277 RMS(Int)= 0.00000015 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.51916 0.00027 -0.00005 0.00040 0.00035 2.51951 R2 2.05381 0.00001 -0.00007 0.00001 -0.00006 2.05375 R3 2.05700 0.00000 -0.00004 0.00000 -0.00004 2.05695 R4 2.84542 0.00026 -0.00016 0.00072 0.00056 2.84597 R5 2.06121 -0.00006 -0.00003 -0.00012 -0.00015 2.06106 R6 2.97166 -0.00013 -0.00016 -0.00080 -0.00097 2.97069 R7 2.07681 -0.00007 0.00006 -0.00016 -0.00010 2.07670 R8 2.07129 -0.00005 0.00002 -0.00011 -0.00008 2.07120 R9 2.84542 0.00026 -0.00016 0.00072 0.00056 2.84597 R10 2.07129 -0.00005 0.00002 -0.00010 -0.00008 2.07120 R11 2.07681 -0.00007 0.00006 -0.00016 -0.00010 2.07671 R12 2.51916 0.00027 -0.00005 0.00041 0.00036 2.51952 R13 2.06120 -0.00006 -0.00003 -0.00014 -0.00017 2.06104 R14 2.05700 0.00000 -0.00004 0.00000 -0.00004 2.05696 R15 2.05381 0.00001 -0.00007 0.00001 -0.00006 2.05375 A1 2.12718 -0.00002 -0.00005 -0.00015 -0.00020 2.12698 A2 2.12252 0.00007 -0.00006 0.00040 0.00034 2.12286 A3 2.03349 -0.00005 0.00010 -0.00024 -0.00014 2.03335 A4 2.17971 -0.00003 0.00007 -0.00016 -0.00010 2.17961 A5 2.07073 0.00008 -0.00025 0.00038 0.00013 2.07085 A6 2.03250 -0.00005 0.00018 -0.00022 -0.00004 2.03246 A7 2.02542 0.00004 0.00020 0.00007 0.00026 2.02568 A8 1.89238 -0.00003 -0.00004 -0.00023 -0.00027 1.89211 A9 1.89349 -0.00001 -0.00012 0.00002 -0.00010 1.89338 A10 1.89394 -0.00001 0.00014 -0.00007 0.00006 1.89401 A11 1.90068 -0.00002 0.00008 -0.00008 0.00000 1.90068 A12 1.85017 0.00003 -0.00030 0.00033 0.00002 1.85020 A13 2.02541 0.00004 0.00020 0.00005 0.00025 2.02566 A14 1.90065 -0.00002 0.00008 -0.00014 -0.00006 1.90059 A15 1.89399 -0.00001 0.00014 0.00000 0.00014 1.89412 A16 1.89345 -0.00001 -0.00012 -0.00004 -0.00016 1.89330 A17 1.89242 -0.00002 -0.00004 -0.00016 -0.00020 1.89222 A18 1.85016 0.00003 -0.00030 0.00031 0.00001 1.85017 A19 2.17970 -0.00004 0.00007 -0.00018 -0.00011 2.17959 A20 2.03251 -0.00004 0.00018 -0.00021 -0.00003 2.03248 A21 2.07073 0.00008 -0.00025 0.00038 0.00013 2.07086 A22 2.12252 0.00007 -0.00006 0.00040 0.00034 2.12286 A23 2.12718 -0.00002 -0.00005 -0.00015 -0.00020 2.12699 A24 2.03348 -0.00005 0.00010 -0.00025 -0.00015 2.03334 D1 -3.11953 0.00001 0.00026 0.00063 0.00089 -3.11864 D2 -0.00307 0.00001 0.00005 0.00036 0.00041 -0.00266 D3 0.02201 0.00003 0.00024 0.00109 0.00134 0.02335 D4 3.13848 0.00002 0.00003 0.00082 0.00086 3.13933 D5 -2.08722 -0.00002 -0.00138 -0.00388 -0.00526 -2.09249 D6 2.06020 -0.00002 -0.00167 -0.00365 -0.00532 2.05488 D7 0.05831 -0.00003 -0.00123 -0.00393 -0.00516 0.05315 D8 1.07900 -0.00002 -0.00117 -0.00362 -0.00480 1.07421 D9 -1.05676 -0.00001 -0.00146 -0.00339 -0.00485 -1.06161 D10 -3.05865 -0.00002 -0.00102 -0.00367 -0.00469 -3.06334 D11 0.00214 0.00001 0.00011 0.00351 0.00363 0.00576 D12 2.14382 0.00000 0.00016 0.00339 0.00355 2.14737 D13 -2.13288 0.00002 -0.00008 0.00369 0.00360 -2.12927 D14 2.13707 0.00000 0.00031 0.00320 0.00351 2.14058 D15 -2.00444 -0.00001 0.00035 0.00308 0.00343 -2.00100 D16 0.00205 0.00001 0.00011 0.00338 0.00349 0.00554 D17 -2.13962 0.00001 0.00006 0.00351 0.00357 -2.13605 D18 0.00206 0.00001 0.00011 0.00338 0.00350 0.00556 D19 2.00855 0.00002 -0.00013 0.00368 0.00355 2.01210 D20 2.08723 0.00002 0.00138 0.00387 0.00526 2.09249 D21 -1.07897 0.00001 0.00117 0.00366 0.00484 -1.07413 D22 -0.05822 0.00003 0.00123 0.00405 0.00528 -0.05294 D23 3.05877 0.00003 0.00102 0.00384 0.00486 3.06363 D24 -2.06011 0.00002 0.00167 0.00378 0.00545 -2.05465 D25 1.05688 0.00001 0.00146 0.00357 0.00503 1.06191 D26 -0.02200 -0.00003 -0.00024 -0.00107 -0.00131 -0.02331 D27 3.11954 -0.00001 -0.00026 -0.00062 -0.00088 3.11866 D28 -3.13849 -0.00003 -0.00004 -0.00085 -0.00088 -3.13937 D29 0.00305 -0.00001 -0.00005 -0.00039 -0.00044 0.00260 Item Value Threshold Converged? Maximum Force 0.000266 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.018063 0.001800 NO RMS Displacement 0.004962 0.001200 NO Predicted change in Energy=-1.190069D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.271894 -0.955767 -0.249045 2 6 0 -1.448529 -0.157199 0.430636 3 6 0 -0.785862 1.073935 -0.129087 4 6 0 0.786157 1.073992 -0.126220 5 6 0 1.446852 -0.160319 0.428818 6 6 0 2.272749 -0.954901 -0.252464 7 1 0 -2.740418 -1.821947 0.210683 8 1 0 -1.245963 -0.384368 1.477971 9 1 0 1.240429 -0.393585 1.474045 10 1 0 2.514168 -0.766281 -1.296955 11 1 0 2.739644 -1.823712 0.203946 12 1 0 -2.509484 -0.773224 -1.295490 13 1 0 -1.135970 1.945980 0.440686 14 1 0 -1.139035 1.222202 -1.156011 15 1 0 1.142965 1.227989 -1.151042 16 1 0 1.134235 1.942854 0.449629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333270 0.000000 3 C 2.518407 1.506024 0.000000 4 C 3.672423 2.611463 1.572022 0.000000 5 C 3.862812 2.895383 2.611447 1.506024 0.000000 6 C 4.544645 3.866635 3.672397 2.518393 1.333271 7 H 1.086799 2.118665 3.510252 4.575664 4.510191 8 H 2.088448 1.090665 2.218327 2.971490 2.898651 9 H 3.952405 2.893973 2.971448 2.218331 1.090653 10 H 4.903103 4.365606 3.954808 2.782669 2.117698 11 H 5.106275 4.513252 4.575637 3.510243 2.118667 12 H 1.088493 2.117693 2.782691 3.954826 4.359069 13 H 3.191581 2.126301 1.098944 2.185479 3.332808 14 H 2.617156 2.125083 1.096032 2.188333 3.333146 15 H 4.152548 3.337108 2.188264 1.096033 2.125019 16 H 4.526795 3.328852 2.185567 1.098946 2.126382 6 7 8 9 10 6 C 0.000000 7 H 5.108632 0.000000 8 H 3.962480 2.430236 0.000000 9 H 2.088443 4.414006 2.486413 0.000000 10 H 1.088495 5.567592 4.688780 3.072419 0.000000 11 H 1.086799 5.480066 4.424919 2.430239 1.849784 12 H 4.898026 1.849786 3.072422 4.677211 5.023657 13 H 4.529342 4.101759 2.553150 3.491227 4.868189 14 H 4.146860 3.701232 3.087128 3.897411 4.161709 15 H 2.617033 5.122213 3.901075 3.087084 2.424583 16 H 3.191573 5.407750 3.484077 2.553361 3.506307 11 12 13 14 15 11 H 0.000000 12 H 5.559242 0.000000 13 H 5.411746 3.506411 0.000000 14 H 5.115781 2.424729 1.753084 0.000000 15 H 3.701115 4.167266 2.871003 2.282013 0.000000 16 H 4.101794 4.868184 2.270225 2.874922 1.753071 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 -2.271541 -0.948574 -0.269073 2 6 0 -1.448770 -0.163610 0.426979 3 6 0 -0.785840 1.078494 -0.107633 4 6 0 0.786176 1.078660 -0.103606 5 6 0 1.446612 -0.166388 0.427234 6 6 0 2.273104 -0.947161 -0.269124 7 1 0 -2.740298 -1.823785 0.172973 8 1 0 -1.246948 -0.411564 1.469733 9 1 0 1.239448 -0.420439 1.467458 10 1 0 2.515268 -0.737758 -1.309474 11 1 0 2.739767 -1.824837 0.170242 12 1 0 -2.508383 -0.745258 -1.311851 13 1 0 -1.136472 1.938985 0.479131 14 1 0 -1.138276 1.247140 -1.131661 15 1 0 1.143719 1.253067 -1.124896 16 1 0 1.133727 1.935922 0.489684 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8558583 2.0839507 1.7174216 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 216.3983565649 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=19758631. SCF Done: E(RB3LYP) = -234.603106237 A.U. after 9 cycles Convg = 0.2887D-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 0.000011941 0.000060542 -0.000046779 2 6 -0.000067871 -0.000125684 0.000122834 3 6 0.000015952 0.000150346 -0.000084407 4 6 -0.000015699 0.000172858 -0.000041262 5 6 0.000064227 -0.000150807 0.000088621 6 6 -0.000013550 0.000061891 -0.000048616 7 1 -0.000019972 -0.000026415 0.000000600 8 1 0.000017051 0.000035365 -0.000012499 9 1 -0.000018444 0.000033537 -0.000025613 10 1 0.000012670 -0.000016759 -0.000006472 11 1 0.000021007 -0.000025834 0.000000136 12 1 -0.000011307 -0.000015862 -0.000004875 13 1 -0.000002172 -0.000028944 -0.000009185 14 1 0.000003868 -0.000060680 0.000017007 15 1 -0.000009130 -0.000007868 0.000022125 16 1 0.000011429 -0.000055686 0.000028385 ------------------------------------------------------------------- Cartesian Forces: Max 0.000172858 RMS 0.000057896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000113355 RMS 0.000030535 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.91D-06 DEPred=-1.19D-06 R= 1.60D+00 SS= 1.41D+00 RLast= 2.08D-02 DXNew= 5.9401D-01 6.2267D-02 Trust test= 1.60D+00 RLast= 2.08D-02 DXMaxT set to 3.53D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00083 0.00626 0.00661 0.01685 0.01689 Eigenvalues --- 0.03173 0.03203 0.03203 0.03239 0.03689 Eigenvalues --- 0.03757 0.05280 0.05285 0.09902 0.10072 Eigenvalues --- 0.13190 0.13196 0.15335 0.15996 0.15999 Eigenvalues --- 0.16000 0.16004 0.16048 0.21698 0.21991 Eigenvalues --- 0.22001 0.22660 0.30245 0.31107 0.31323 Eigenvalues --- 0.35119 0.35352 0.35611 0.35658 0.36535 Eigenvalues --- 0.36618 0.36660 0.36748 0.36812 0.37795 Eigenvalues --- 0.62993 0.69402 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-2.53783021D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.58455 -0.43551 -0.16861 0.01958 Iteration 1 RMS(Cart)= 0.01386126 RMS(Int)= 0.00007318 Iteration 2 RMS(Cart)= 0.00011414 RMS(Int)= 0.00000044 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.51951 0.00003 0.00017 0.00028 0.00046 2.51997 R2 2.05375 0.00003 -0.00014 0.00009 -0.00005 2.05371 R3 2.05695 0.00000 -0.00010 0.00001 -0.00009 2.05686 R4 2.84597 0.00011 0.00017 0.00083 0.00100 2.84698 R5 2.06106 -0.00002 -0.00017 -0.00011 -0.00028 2.06078 R6 2.97069 0.00005 -0.00061 -0.00087 -0.00148 2.96921 R7 2.07670 -0.00003 0.00000 -0.00016 -0.00016 2.07654 R8 2.07120 -0.00002 -0.00005 -0.00010 -0.00015 2.07105 R9 2.84597 0.00011 0.00017 0.00083 0.00100 2.84698 R10 2.07120 -0.00002 -0.00005 -0.00010 -0.00015 2.07105 R11 2.07671 -0.00003 0.00000 -0.00015 -0.00015 2.07656 R12 2.51952 0.00003 0.00017 0.00029 0.00046 2.51998 R13 2.06104 -0.00003 -0.00018 -0.00017 -0.00035 2.06069 R14 2.05696 0.00000 -0.00010 0.00002 -0.00008 2.05687 R15 2.05375 0.00003 -0.00014 0.00009 -0.00005 2.05370 A1 2.12698 0.00000 -0.00018 -0.00016 -0.00033 2.12665 A2 2.12286 0.00002 0.00014 0.00043 0.00056 2.12342 A3 2.03335 -0.00002 0.00004 -0.00027 -0.00023 2.03311 A4 2.17961 -0.00004 0.00007 -0.00037 -0.00030 2.17931 A5 2.07085 0.00006 -0.00027 0.00055 0.00029 2.07114 A6 2.03246 -0.00002 0.00018 -0.00020 -0.00002 2.03244 A7 2.02568 0.00005 0.00060 0.00018 0.00078 2.02646 A8 1.89211 -0.00004 -0.00024 -0.00065 -0.00089 1.89122 A9 1.89338 -0.00003 -0.00037 -0.00007 -0.00043 1.89295 A10 1.89401 0.00000 0.00029 -0.00002 0.00027 1.89428 A11 1.90068 -0.00001 0.00010 0.00011 0.00021 1.90089 A12 1.85020 0.00002 -0.00048 0.00048 -0.00001 1.85019 A13 2.02566 0.00004 0.00059 0.00012 0.00071 2.02637 A14 1.90059 -0.00001 0.00006 -0.00015 -0.00008 1.90050 A15 1.89412 0.00001 0.00034 0.00030 0.00064 1.89476 A16 1.89330 -0.00003 -0.00040 -0.00030 -0.00070 1.89259 A17 1.89222 -0.00003 -0.00019 -0.00036 -0.00055 1.89166 A18 1.85017 0.00002 -0.00049 0.00042 -0.00007 1.85010 A19 2.17959 -0.00004 0.00006 -0.00042 -0.00036 2.17922 A20 2.03248 -0.00002 0.00019 -0.00015 0.00004 2.03251 A21 2.07086 0.00006 -0.00026 0.00057 0.00030 2.07116 A22 2.12286 0.00002 0.00014 0.00044 0.00058 2.12344 A23 2.12699 0.00000 -0.00018 -0.00016 -0.00033 2.12665 A24 2.03334 -0.00002 0.00004 -0.00029 -0.00025 2.03309 D1 -3.11864 0.00001 0.00092 0.00104 0.00195 -3.11669 D2 -0.00266 0.00000 0.00020 0.00031 0.00052 -0.00214 D3 0.02335 0.00001 0.00121 0.00132 0.00253 0.02588 D4 3.13933 0.00000 0.00050 0.00060 0.00110 3.14044 D5 -2.09249 -0.00001 -0.00513 -0.00501 -0.01014 -2.10262 D6 2.05488 -0.00001 -0.00575 -0.00459 -0.01034 2.04454 D7 0.05315 0.00000 -0.00486 -0.00478 -0.00965 0.04351 D8 1.07421 0.00000 -0.00443 -0.00431 -0.00874 1.06547 D9 -1.06161 0.00000 -0.00504 -0.00390 -0.00894 -1.07055 D10 -3.06334 0.00001 -0.00416 -0.00409 -0.00825 -3.07159 D11 0.00576 0.00003 0.00232 0.01550 0.01782 0.02359 D12 2.14737 0.00001 0.00227 0.01507 0.01734 2.16471 D13 -2.12927 0.00003 0.00190 0.01565 0.01755 -2.11172 D14 2.14058 0.00001 0.00266 0.01476 0.01742 2.15800 D15 -2.00100 0.00000 0.00260 0.01433 0.01693 -1.98407 D16 0.00554 0.00002 0.00224 0.01491 0.01714 0.02269 D17 -2.13605 0.00003 0.00230 0.01537 0.01767 -2.11838 D18 0.00556 0.00002 0.00224 0.01494 0.01718 0.02274 D19 2.01210 0.00003 0.00187 0.01552 0.01740 2.02950 D20 2.09249 0.00000 0.00513 0.00496 0.01009 2.10258 D21 -1.07413 -0.00001 0.00445 0.00447 0.00892 -1.06521 D22 -0.05294 0.00000 0.00494 0.00531 0.01025 -0.04269 D23 3.06363 0.00000 0.00427 0.00481 0.00908 3.07271 D24 -2.05465 0.00002 0.00583 0.00516 0.01099 -2.04367 D25 1.06191 0.00001 0.00516 0.00466 0.00982 1.07173 D26 -0.02331 0.00000 -0.00120 -0.00122 -0.00242 -0.02573 D27 3.11866 -0.00001 -0.00091 -0.00098 -0.00189 3.11677 D28 -3.13937 0.00000 -0.00052 -0.00070 -0.00122 -3.14059 D29 0.00260 0.00000 -0.00023 -0.00047 -0.00069 0.00191 Item Value Threshold Converged? Maximum Force 0.000113 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.043199 0.001800 NO RMS Displacement 0.013866 0.001200 NO Predicted change in Energy=-2.249487D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.280612 -0.952847 -0.241467 2 6 0 -1.451975 -0.154629 0.432668 3 6 0 -0.784989 1.071167 -0.135014 4 6 0 0.786206 1.071400 -0.123450 5 6 0 1.445227 -0.167415 0.424946 6 6 0 2.283984 -0.949437 -0.255638 7 1 0 -2.753218 -1.813567 0.224240 8 1 0 -1.248979 -0.376640 1.480871 9 1 0 1.226736 -0.414292 1.464387 10 1 0 2.537028 -0.747888 -1.294903 11 1 0 2.749998 -1.820939 0.196457 12 1 0 -2.518266 -0.776079 -1.288837 13 1 0 -1.138542 1.948171 0.424768 14 1 0 -1.132675 1.209784 -1.165067 15 1 0 1.148544 1.233471 -1.144997 16 1 0 1.131581 1.935390 0.461137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333511 0.000000 3 C 2.518899 1.506555 0.000000 4 C 3.676530 2.611870 1.571238 0.000000 5 C 3.865603 2.897241 2.611801 1.506555 0.000000 6 C 4.564619 3.881092 3.676409 2.518847 1.333516 7 H 1.086774 2.118667 3.510652 4.579458 4.514093 8 H 2.088715 1.090517 2.218675 2.968609 2.901293 9 H 3.937191 2.882249 2.968452 2.218687 1.090470 10 H 4.935726 4.387323 3.961073 2.783431 2.118220 11 H 5.123709 4.526474 4.579332 3.510618 2.118673 12 H 1.088444 2.118197 2.783500 3.961167 4.360826 13 H 3.188118 2.126045 1.098860 2.184932 3.339397 14 H 2.616824 2.125166 1.095951 2.187743 3.327220 15 H 4.165989 3.343433 2.187454 1.095953 2.124905 16 H 4.525332 3.323214 2.185296 1.098866 2.126376 6 7 8 9 10 6 C 0.000000 7 H 5.133264 0.000000 8 H 3.978113 2.430353 0.000000 9 H 2.088693 4.397268 2.476056 0.000000 10 H 1.088451 5.606262 4.709204 3.072756 0.000000 11 H 1.086773 5.503291 4.441569 2.430356 1.849581 12 H 4.915197 1.849591 3.072772 4.662207 5.055377 13 H 4.535721 4.098543 2.555836 3.500940 4.871942 14 H 4.142807 3.700943 3.087273 3.888247 4.161256 15 H 2.616346 5.136438 3.903301 3.087089 2.424076 16 H 3.188107 5.403930 3.471658 2.556672 3.501277 11 12 13 14 15 11 H 0.000000 12 H 5.572472 0.000000 13 H 5.420246 3.501659 0.000000 14 H 5.110203 2.424631 1.752948 0.000000 15 H 3.700483 4.183835 2.864563 2.281430 0.000000 16 H 4.098700 4.871946 2.270450 2.880607 1.752896 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 -2.279169 -0.945242 -0.270671 2 6 0 -1.452978 -0.163197 0.425077 3 6 0 -0.784869 1.076233 -0.110788 4 6 0 0.786283 1.076840 -0.094426 5 6 0 1.444240 -0.174587 0.425892 6 6 0 2.285446 -0.939588 -0.270821 7 1 0 -2.752767 -1.817158 0.172662 8 1 0 -1.253062 -0.410383 1.468226 9 1 0 1.222709 -0.446594 1.458394 10 1 0 2.541552 -0.712885 -1.304136 11 1 0 2.750510 -1.821564 0.161509 12 1 0 -2.513723 -0.743320 -1.314186 13 1 0 -1.140554 1.939310 0.468935 14 1 0 -1.129488 1.239549 -1.138248 15 1 0 1.151647 1.263695 -1.110648 16 1 0 1.129454 1.926600 0.511915 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8881601 2.0725993 1.7116040 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 216.3128569552 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=19758631. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.603112561 A.U. after 10 cycles Convg = 0.4291D-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 0.000245457 0.000130612 0.000154626 2 6 -0.000137185 0.000011408 -0.000183861 3 6 -0.000243210 -0.000198050 -0.000086304 4 6 0.000243517 -0.000106794 0.000086906 5 6 0.000128931 -0.000082401 -0.000320262 6 6 -0.000255365 0.000131860 0.000146139 7 1 -0.000013479 -0.000060425 0.000006736 8 1 -0.000046517 0.000032456 0.000101741 9 1 0.000040097 0.000023233 0.000049034 10 1 0.000019980 0.000050664 -0.000015818 11 1 0.000017329 -0.000058374 0.000004042 12 1 -0.000013969 0.000055746 -0.000010687 13 1 0.000022451 0.000081339 -0.000027220 14 1 -0.000050653 -0.000099213 -0.000027944 15 1 0.000027697 0.000116634 -0.000004712 16 1 0.000014918 -0.000028693 0.000127583 ------------------------------------------------------------------- Cartesian Forces: Max 0.000320262 RMS 0.000116647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000288036 RMS 0.000073213 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -6.32D-06 DEPred=-2.25D-06 R= 2.81D+00 SS= 1.41D+00 RLast= 6.22D-02 DXNew= 5.9401D-01 1.8654D-01 Trust test= 2.81D+00 RLast= 6.22D-02 DXMaxT set to 3.53D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- -0.02700 0.00002 0.00630 0.01681 0.01685 Eigenvalues --- 0.02690 0.03203 0.03203 0.03205 0.03605 Eigenvalues --- 0.03755 0.04955 0.05282 0.09910 0.10126 Eigenvalues --- 0.11101 0.13196 0.13337 0.15532 0.15996 Eigenvalues --- 0.16000 0.16000 0.16004 0.19187 0.21833 Eigenvalues --- 0.21993 0.22000 0.24320 0.30167 0.31323 Eigenvalues --- 0.35018 0.35352 0.35611 0.35647 0.36513 Eigenvalues --- 0.36569 0.36660 0.36701 0.36812 0.37681 Eigenvalues --- 0.58053 0.62993 Eigenvalue 2 is 1.70D-05 Eigenvector: D24 D11 D13 D17 D19 1 0.23087 0.23000 0.22816 0.22781 0.22598 D12 D14 D6 D18 D16 1 0.22396 0.22309 -0.22243 0.22178 0.22125 Use linear search instead of GDIIS. RFO step: Lambda=-2.70103246D-02 EMin=-2.70046950D-02 Mixed 1 eigenvectors in step. Raw Step.Grad= 2.34D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 2.47D-05. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.13334370 RMS(Int)= 0.00621346 Iteration 2 RMS(Cart)= 0.01103824 RMS(Int)= 0.00009017 Iteration 3 RMS(Cart)= 0.00007446 RMS(Int)= 0.00008172 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008172 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51997 -0.00029 0.00000 -0.05149 -0.05149 2.46848 R2 2.05371 0.00006 0.00000 0.00601 0.00601 2.05971 R3 2.05686 0.00002 0.00000 0.00426 0.00426 2.06112 R4 2.84698 -0.00013 0.00000 -0.07879 -0.07879 2.76819 R5 2.06078 0.00008 0.00000 0.02349 0.02349 2.08427 R6 2.96921 0.00024 0.00000 0.08784 0.08784 3.05704 R7 2.07654 0.00004 0.00000 0.02097 0.02097 2.09751 R8 2.07105 0.00003 0.00000 0.01482 0.01482 2.08587 R9 2.84698 -0.00012 0.00000 -0.07842 -0.07842 2.76856 R10 2.07105 0.00003 0.00000 0.01490 0.01490 2.08595 R11 2.07656 0.00005 0.00000 0.02178 0.02178 2.09833 R12 2.51998 -0.00028 0.00000 -0.05080 -0.05080 2.46918 R13 2.06069 0.00003 0.00000 0.01713 0.01713 2.07782 R14 2.05687 0.00003 0.00000 0.00517 0.00517 2.06204 R15 2.05370 0.00006 0.00000 0.00590 0.00590 2.05960 A1 2.12665 0.00004 0.00000 0.02126 0.02112 2.14777 A2 2.12342 -0.00006 0.00000 -0.04513 -0.04527 2.07815 A3 2.03311 0.00002 0.00000 0.02390 0.02376 2.05687 A4 2.17931 -0.00001 0.00000 0.01300 0.01298 2.19229 A5 2.07114 0.00001 0.00000 -0.03065 -0.03067 2.04047 A6 2.03244 0.00000 0.00000 0.01789 0.01787 2.05031 A7 2.02646 0.00000 0.00000 -0.01296 -0.01301 2.01345 A8 1.89122 -0.00001 0.00000 0.00647 0.00634 1.89757 A9 1.89295 0.00000 0.00000 0.01054 0.01054 1.90349 A10 1.89428 -0.00001 0.00000 -0.00987 -0.00987 1.88441 A11 1.90089 0.00002 0.00000 0.02054 0.02059 1.92148 A12 1.85019 0.00001 0.00000 -0.01546 -0.01539 1.83480 A13 2.02637 -0.00004 0.00000 -0.01917 -0.01919 2.00718 A14 1.90050 0.00000 0.00000 0.00243 0.00232 1.90282 A15 1.89476 0.00003 0.00000 0.01360 0.01366 1.90842 A16 1.89259 0.00000 0.00000 -0.00256 -0.00263 1.88996 A17 1.89166 0.00001 0.00000 0.02531 0.02538 1.91705 A18 1.85010 -0.00001 0.00000 -0.02021 -0.02017 1.82993 A19 2.17922 -0.00003 0.00000 0.00868 0.00862 2.18785 A20 2.03251 0.00002 0.00000 0.02186 0.02180 2.05431 A21 2.07116 0.00002 0.00000 -0.03010 -0.03015 2.04101 A22 2.12344 -0.00005 0.00000 -0.04265 -0.04281 2.08063 A23 2.12665 0.00004 0.00000 0.02085 0.02069 2.14734 A24 2.03309 0.00001 0.00000 0.02182 0.02166 2.05475 D1 -3.11669 -0.00002 0.00000 -0.04279 -0.04271 3.12378 D2 -0.00214 -0.00002 0.00000 -0.03187 -0.03196 -0.03410 D3 0.02588 -0.00003 0.00000 -0.07480 -0.07471 -0.04883 D4 3.14044 -0.00004 0.00000 -0.06388 -0.06396 3.07648 D5 -2.10262 0.00001 0.00000 0.09460 0.09464 -2.00798 D6 2.04454 0.00004 0.00000 0.11161 0.11169 2.15623 D7 0.04351 0.00004 0.00000 0.12094 0.12099 0.16449 D8 1.06547 0.00001 0.00000 0.08458 0.08451 1.14998 D9 -1.07055 0.00004 0.00000 0.10159 0.10155 -0.96899 D10 -3.07159 0.00004 0.00000 0.11092 0.11086 -2.96073 D11 0.02359 0.00011 0.00000 0.16372 0.16367 0.18726 D12 2.16471 0.00008 0.00000 0.14846 0.14844 2.31315 D13 -2.11172 0.00009 0.00000 0.13311 0.13308 -1.97864 D14 2.15800 0.00008 0.00000 0.15528 0.15532 2.31332 D15 -1.98407 0.00005 0.00000 0.14002 0.14009 -1.84398 D16 0.02269 0.00006 0.00000 0.12467 0.12473 0.14742 D17 -2.11838 0.00010 0.00000 0.14261 0.14257 -1.97581 D18 0.02274 0.00007 0.00000 0.12735 0.12734 0.15008 D19 2.02950 0.00008 0.00000 0.11200 0.11198 2.14148 D20 2.10258 -0.00005 0.00000 -0.11726 -0.11732 1.98526 D21 -1.06521 -0.00004 0.00000 -0.09772 -0.09756 -1.16277 D22 -0.04269 -0.00002 0.00000 -0.10473 -0.10489 -0.14758 D23 3.07271 -0.00001 0.00000 -0.08519 -0.08513 2.98758 D24 -2.04367 -0.00002 0.00000 -0.09281 -0.09292 -2.13659 D25 1.07173 -0.00001 0.00000 -0.07327 -0.07316 0.99857 D26 -0.02573 0.00004 0.00000 0.07903 0.07887 0.05314 D27 3.11677 0.00002 0.00000 0.04485 0.04468 -3.12173 D28 -3.14059 0.00003 0.00000 0.05836 0.05853 -3.08207 D29 0.00191 0.00001 0.00000 0.02418 0.02434 0.02625 Item Value Threshold Converged? Maximum Force 0.000288 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.416162 0.001800 NO RMS Displacement 0.131475 0.001200 NO Predicted change in Energy=-5.093839D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.150294 -0.994976 -0.197121 2 6 0 -1.462060 -0.087160 0.442043 3 6 0 -0.799901 1.068042 -0.168591 4 6 0 0.814495 1.075968 -0.065267 5 6 0 1.411318 -0.178172 0.400918 6 6 0 2.170856 -0.965518 -0.313557 7 1 0 -2.613218 -1.848352 0.298308 8 1 0 -1.388057 -0.195976 1.537111 9 1 0 1.212148 -0.484615 1.437934 10 1 0 2.438528 -0.669478 -1.329136 11 1 0 2.581086 -1.900897 0.066770 12 1 0 -2.298043 -0.888348 -1.272491 13 1 0 -1.178517 1.992531 0.315114 14 1 0 -1.112701 1.146450 -1.224228 15 1 0 1.237346 1.313184 -1.056923 16 1 0 1.137062 1.912967 0.589216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.306264 0.000000 3 C 2.465850 1.464862 0.000000 4 C 3.618862 2.606326 1.617718 0.000000 5 C 3.702688 2.875113 2.601323 1.465058 0.000000 6 C 4.322818 3.813204 3.603024 2.463540 1.306631 7 H 1.089954 2.108938 3.465757 4.520293 4.358546 8 H 2.055959 1.102946 2.202973 3.006109 3.021217 9 H 3.773578 2.881173 3.006661 2.202989 1.099535 10 H 4.737583 4.323281 3.853994 2.698413 2.071142 11 H 4.824550 4.447190 4.505671 3.464102 2.108979 12 H 1.090697 2.068912 2.700090 3.873476 4.130860 13 H 3.183070 2.102766 1.109955 2.226404 3.380320 14 H 2.591766 2.102453 1.103794 2.249942 3.281219 15 H 4.188432 3.390377 2.235980 1.103837 2.092776 16 H 4.458830 3.282927 2.244994 1.110390 2.117436 6 7 8 9 10 6 C 0.000000 7 H 4.903176 0.000000 8 H 4.084486 2.401250 0.000000 9 H 2.053804 4.218051 2.618056 0.000000 10 H 1.091186 5.436769 4.804407 3.032302 0.000000 11 H 1.089895 5.199728 4.563196 2.399987 1.866887 12 H 4.571276 1.867713 3.033367 4.453184 4.741964 13 H 4.512602 4.100126 2.515302 3.621085 4.782559 14 H 4.008925 3.679471 3.082681 3.892609 3.989967 15 H 2.572259 5.163217 3.987395 3.075228 2.334071 16 H 3.188950 5.319469 3.423795 2.544476 3.470290 11 12 13 14 15 11 H 0.000000 12 H 5.159920 0.000000 13 H 5.418032 3.474664 0.000000 14 H 4.959543 2.355370 1.757770 0.000000 15 H 3.660415 4.170394 2.860139 2.361888 0.000000 16 H 4.111413 4.807626 2.333103 2.989576 1.754871 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 -2.141437 -0.998033 -0.241216 2 6 0 -1.470024 -0.085942 0.409645 3 6 0 -0.796350 1.068026 -0.190641 4 6 0 0.815211 1.079919 -0.050139 5 6 0 1.403720 -0.170874 0.435217 6 6 0 2.181178 -0.959672 -0.258067 7 1 0 -2.613899 -1.850247 0.247162 8 1 0 -1.421087 -0.189818 1.506597 9 1 0 1.181308 -0.473224 1.468704 10 1 0 2.471601 -0.667483 -1.268496 11 1 0 2.584464 -1.892488 0.135744 12 1 0 -2.264551 -0.896419 -1.320168 13 1 0 -1.187947 1.993789 0.280118 14 1 0 -1.084867 1.141148 -1.253549 15 1 0 1.260342 1.313727 -1.032813 16 1 0 1.120850 1.920465 0.607913 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7590058 2.2126227 1.7944662 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 218.7529053404 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=19758485. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.597539953 A.U. after 13 cycles Convg = 0.4135D-08 -V/T = 2.0095 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 -0.019440692 -0.020291260 -0.021017464 2 6 0.007304194 0.001365768 0.037844904 3 6 0.017232148 0.026956514 -0.006557478 4 6 -0.016292540 0.025540284 -0.009259995 5 6 -0.010743119 -0.005184644 0.034362866 6 6 0.021893912 -0.016276288 -0.021890328 7 1 -0.000073784 0.002503315 -0.001754519 8 1 0.003422051 0.002336071 -0.006106213 9 1 -0.002795236 0.003091654 -0.004388493 10 1 0.000412480 -0.005373932 -0.000667846 11 1 0.000100340 0.002607850 -0.001235963 12 1 -0.000464457 -0.005618417 -0.000020365 13 1 0.004251025 -0.004298337 -0.002887586 14 1 0.005301715 -0.001692134 0.003141135 15 1 -0.004814434 -0.000155234 0.002613557 16 1 -0.005293603 -0.005511209 -0.002176213 ------------------------------------------------------------------- Cartesian Forces: Max 0.037844904 RMS 0.012652777 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.037947948 RMS 0.008351789 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 7 6 ITU= 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.97901. Iteration 1 RMS(Cart)= 0.12702172 RMS(Int)= 0.00596225 Iteration 2 RMS(Cart)= 0.01069445 RMS(Int)= 0.00003938 Iteration 3 RMS(Cart)= 0.00007411 RMS(Int)= 0.00000168 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000168 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.46848 0.03795 0.05041 0.00000 0.05041 2.51889 R2 2.05971 -0.00273 -0.00588 0.00000 -0.00588 2.05383 R3 2.06112 -0.00046 -0.00417 0.00000 -0.00417 2.05695 R4 2.76819 0.02345 0.07713 0.00000 0.07713 2.84532 R5 2.08427 -0.00606 -0.02300 0.00000 -0.02300 2.06127 R6 3.05704 -0.01767 -0.08599 0.00000 -0.08599 2.97105 R7 2.09751 -0.00629 -0.02053 0.00000 -0.02053 2.07698 R8 2.08587 -0.00463 -0.01451 0.00000 -0.01451 2.07136 R9 2.76856 0.02367 0.07677 0.00000 0.07677 2.84533 R10 2.08595 -0.00423 -0.01459 0.00000 -0.01459 2.07136 R11 2.09833 -0.00697 -0.02132 0.00000 -0.02132 2.07701 R12 2.46918 0.03752 0.04974 0.00000 0.04974 2.51891 R13 2.07782 -0.00450 -0.01677 0.00000 -0.01677 2.06105 R14 2.06204 -0.00073 -0.00506 0.00000 -0.00506 2.05698 R15 2.05960 -0.00263 -0.00578 0.00000 -0.00578 2.05383 A1 2.14777 -0.00237 -0.02067 0.00000 -0.02067 2.12710 A2 2.07815 0.00637 0.04432 0.00000 0.04433 2.12247 A3 2.05687 -0.00397 -0.02326 0.00000 -0.02326 2.03362 A4 2.19229 -0.00012 -0.01271 0.00000 -0.01271 2.17958 A5 2.04047 0.00377 0.03002 0.00000 0.03002 2.07050 A6 2.05031 -0.00365 -0.01750 0.00000 -0.01750 2.03282 A7 2.01345 0.00117 0.01274 0.00000 0.01274 2.02619 A8 1.89757 0.00089 -0.00621 0.00000 -0.00621 1.89136 A9 1.90349 0.00164 -0.01032 0.00000 -0.01032 1.89317 A10 1.88441 -0.00162 0.00966 0.00000 0.00966 1.89407 A11 1.92148 -0.00352 -0.02015 0.00000 -0.02015 1.90133 A12 1.83480 0.00150 0.01507 0.00000 0.01507 1.84987 A13 2.00718 0.00206 0.01879 0.00000 0.01879 2.02597 A14 1.90282 -0.00272 -0.00227 0.00000 -0.00227 1.90056 A15 1.90842 -0.00312 -0.01337 0.00000 -0.01337 1.89504 A16 1.88996 0.00132 0.00258 0.00000 0.00258 1.89254 A17 1.91705 0.00064 -0.02485 0.00000 -0.02485 1.89220 A18 1.82993 0.00185 0.01975 0.00000 0.01975 1.84968 A19 2.18785 0.00016 -0.00844 0.00000 -0.00844 2.17941 A20 2.05431 -0.00371 -0.02134 0.00000 -0.02134 2.03297 A21 2.04101 0.00355 0.02952 0.00000 0.02952 2.07053 A22 2.08063 0.00613 0.04191 0.00000 0.04191 2.12255 A23 2.14734 -0.00230 -0.02025 0.00000 -0.02025 2.12709 A24 2.05475 -0.00379 -0.02121 0.00000 -0.02121 2.03355 D1 3.12378 0.00089 0.04181 0.00000 0.04181 -3.11759 D2 -0.03410 0.00099 0.03129 0.00000 0.03129 -0.00281 D3 -0.04883 0.00228 0.07315 0.00000 0.07314 0.02431 D4 3.07648 0.00237 0.06262 0.00000 0.06262 3.13909 D5 -2.00798 0.00050 -0.09265 0.00000 -0.09265 -2.10064 D6 2.15623 0.00113 -0.10934 0.00000 -0.10934 2.04689 D7 0.16449 -0.00198 -0.11845 0.00000 -0.11845 0.04604 D8 1.14998 0.00035 -0.08273 0.00000 -0.08273 1.06725 D9 -0.96899 0.00097 -0.09942 0.00000 -0.09942 -1.06842 D10 -2.96073 -0.00214 -0.10853 0.00000 -0.10853 -3.06926 D11 0.18726 -0.00005 -0.16023 0.00000 -0.16023 0.02702 D12 2.31315 0.00102 -0.14532 0.00000 -0.14532 2.16782 D13 -1.97864 0.00007 -0.13029 0.00000 -0.13029 -2.10893 D14 2.31332 0.00066 -0.15206 0.00000 -0.15206 2.16126 D15 -1.84398 0.00173 -0.13715 0.00000 -0.13715 -1.98113 D16 0.14742 0.00079 -0.12211 0.00000 -0.12212 0.02530 D17 -1.97581 -0.00027 -0.13958 0.00000 -0.13958 -2.11539 D18 0.15008 0.00080 -0.12467 0.00000 -0.12467 0.02541 D19 2.14148 -0.00014 -0.10963 0.00000 -0.10963 2.03185 D20 1.98526 0.00052 0.11486 0.00000 0.11486 2.10012 D21 -1.16277 0.00058 0.09551 0.00000 0.09551 -1.06726 D22 -0.14758 0.00164 0.10269 0.00000 0.10269 -0.04489 D23 2.98758 0.00171 0.08334 0.00000 0.08334 3.07092 D24 -2.13659 -0.00159 0.09097 0.00000 0.09097 -2.04562 D25 0.99857 -0.00152 0.07162 0.00000 0.07162 1.07019 D26 0.05314 -0.00219 -0.07721 0.00000 -0.07721 -0.02407 D27 -3.12173 -0.00075 -0.04374 0.00000 -0.04374 3.11771 D28 -3.08207 -0.00224 -0.05730 0.00000 -0.05730 -3.13937 D29 0.02625 -0.00079 -0.02383 0.00000 -0.02384 0.00241 Item Value Threshold Converged? Maximum Force 0.037948 0.000450 NO RMS Force 0.008352 0.000300 NO Maximum Displacement 0.407245 0.001800 NO RMS Displacement 0.128684 0.001200 NO Predicted change in Energy=-1.247844D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.277765 -0.953852 -0.240669 2 6 0 -1.452093 -0.153164 0.433045 3 6 0 -0.785336 1.071215 -0.135640 4 6 0 0.786820 1.071621 -0.122284 5 6 0 1.444449 -0.167622 0.424421 6 6 0 2.281487 -0.949919 -0.256856 7 1 0 -2.750130 -1.814481 0.225604 8 1 0 -1.251649 -0.372807 1.482509 9 1 0 1.226375 -0.415666 1.463871 10 1 0 2.534738 -0.746407 -1.295748 11 1 0 2.746326 -1.822875 0.193800 12 1 0 -2.513548 -0.778557 -1.288758 13 1 0 -1.139470 1.949250 0.422615 14 1 0 -1.132366 1.208563 -1.166259 15 1 0 1.150405 1.235264 -1.143315 16 1 0 1.131802 1.935086 0.463765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332939 0.000000 3 C 2.517791 1.505680 0.000000 4 C 3.675356 2.611747 1.572213 0.000000 5 C 3.862044 2.896591 2.611575 1.505684 0.000000 6 C 4.559283 3.879485 3.674926 2.517690 1.332951 7 H 1.086841 2.118468 3.509723 4.578278 4.510672 8 H 2.088030 1.090777 2.218345 2.969359 2.903549 9 H 3.933714 2.881962 2.969214 2.218360 1.090660 10 H 4.931167 4.385827 3.958849 2.781629 2.117239 11 H 5.117173 4.524589 4.577874 3.509656 2.118474 12 H 1.088491 2.117170 2.781736 3.959324 4.355911 13 H 3.188050 2.125555 1.099093 2.185804 3.340327 14 H 2.616236 2.124687 1.096115 2.189043 3.326277 15 H 4.166455 3.344494 2.188473 1.096119 2.124229 16 H 4.524084 3.322385 2.186544 1.099108 2.126189 6 7 8 9 10 6 C 0.000000 7 H 5.128100 0.000000 8 H 3.980139 2.429749 0.000000 9 H 2.087963 4.393471 2.478465 0.000000 10 H 1.088508 5.602242 4.711159 3.071921 0.000000 11 H 1.086838 5.496555 4.443791 2.429727 1.849947 12 H 4.907805 1.849975 3.071961 4.657863 5.048392 13 H 4.535395 4.098623 2.554977 3.503464 4.870230 14 H 4.140103 3.700438 3.087220 3.888362 4.157682 15 H 2.615375 5.137028 3.905215 3.086869 2.422114 16 H 3.188154 5.402348 3.470598 2.556402 3.500646 11 12 13 14 15 11 H 0.000000 12 H 5.563709 0.000000 13 H 5.420396 3.501116 0.000000 14 H 5.107213 2.423079 1.753051 0.000000 15 H 3.699602 4.183441 2.864514 2.283042 0.000000 16 H 4.099006 4.870705 2.271688 2.882927 1.752941 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 -2.276173 -0.946476 -0.270182 2 6 0 -1.453241 -0.161475 0.425003 3 6 0 -0.785149 1.076207 -0.112462 4 6 0 0.786951 1.076975 -0.093655 5 6 0 1.443321 -0.174482 0.426075 6 6 0 2.283106 -0.940206 -0.270479 7 1 0 -2.749705 -1.818020 0.174115 8 1 0 -1.256310 -0.405615 1.469708 9 1 0 1.221786 -0.446960 1.458653 10 1 0 2.539838 -0.712245 -1.303423 11 1 0 2.746832 -1.823304 0.161161 12 1 0 -2.508424 -0.746718 -1.314677 13 1 0 -1.141657 1.940738 0.465026 14 1 0 -1.128689 1.237570 -1.140767 15 1 0 1.153975 1.264706 -1.109296 16 1 0 1.129465 1.926588 0.513700 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8843695 2.0756067 1.7133852 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 216.3632153850 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=19758631. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.603114971 A.U. after 13 cycles Convg = 0.3130D-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 -0.000201207 -0.000186771 -0.000262644 2 6 0.000099331 -0.000055308 0.000554071 3 6 0.000147772 0.000334492 -0.000191427 4 6 -0.000146719 0.000378792 -0.000104413 5 6 -0.000099957 -0.000163761 0.000363936 6 6 0.000200291 -0.000173040 -0.000269605 7 1 -0.000013645 -0.000002964 -0.000025830 8 1 0.000007479 0.000093619 -0.000039057 9 1 -0.000016102 0.000080122 -0.000056129 10 1 0.000035101 -0.000060106 -0.000014496 11 1 0.000015297 -0.000003856 -0.000026560 12 1 -0.000031036 -0.000058981 -0.000013191 13 1 0.000110416 -0.000008373 -0.000101106 14 1 0.000064697 -0.000138532 0.000036758 15 1 -0.000072300 0.000116016 0.000060037 16 1 -0.000099416 -0.000151349 0.000089657 ------------------------------------------------------------------- Cartesian Forces: Max 0.000554071 RMS 0.000162311 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000454728 RMS 0.000110987 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 7 6 8 ITU= 0 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00559 0.00024 0.00630 0.01683 0.01688 Eigenvalues --- 0.03068 0.03177 0.03203 0.03204 0.03482 Eigenvalues --- 0.03693 0.05053 0.05281 0.09908 0.10301 Eigenvalues --- 0.12425 0.13177 0.13479 0.15322 0.15997 Eigenvalues --- 0.15999 0.16000 0.16028 0.18324 0.21767 Eigenvalues --- 0.21998 0.22058 0.22948 0.29175 0.31325 Eigenvalues --- 0.35105 0.35355 0.35566 0.35613 0.36495 Eigenvalues --- 0.36555 0.36660 0.36728 0.36812 0.37694 Eigenvalues --- 0.62991 0.67632 RFO step: Lambda=-5.60326400D-03 EMin=-5.58747175D-03 Mixed 1 eigenvectors in step. Raw Step.Grad= 1.78D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 1.21D-05. Quartic linear search produced a step of -0.00727. Iteration 1 RMS(Cart)= 0.13139590 RMS(Int)= 0.00629821 Iteration 2 RMS(Cart)= 0.01019848 RMS(Int)= 0.00003706 Iteration 3 RMS(Cart)= 0.00004444 RMS(Int)= 0.00002716 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002716 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51889 0.00045 0.00001 0.00155 0.00156 2.52045 R2 2.05383 0.00000 0.00000 -0.00328 -0.00328 2.05055 R3 2.05695 0.00001 0.00000 -0.00146 -0.00146 2.05549 R4 2.84532 0.00031 0.00001 -0.00047 -0.00046 2.84486 R5 2.06127 -0.00005 0.00000 -0.00237 -0.00238 2.05889 R6 2.97105 -0.00018 -0.00001 -0.04835 -0.04836 2.92269 R7 2.07698 -0.00009 0.00000 -0.00073 -0.00073 2.07625 R8 2.07136 -0.00007 0.00000 0.00108 0.00108 2.07244 R9 2.84533 0.00032 0.00001 -0.00041 -0.00040 2.84493 R10 2.07136 -0.00006 0.00000 0.00132 0.00132 2.07268 R11 2.07701 -0.00010 0.00000 -0.00122 -0.00123 2.07579 R12 2.51891 0.00045 0.00001 0.00133 0.00134 2.52025 R13 2.06105 -0.00007 0.00000 -0.00057 -0.00057 2.06048 R14 2.05698 0.00001 0.00000 -0.00174 -0.00174 2.05524 R15 2.05383 0.00000 0.00000 -0.00321 -0.00322 2.05061 A1 2.12710 -0.00001 0.00000 -0.00592 -0.00595 2.12115 A2 2.12247 0.00007 0.00001 0.00294 0.00292 2.12539 A3 2.03362 -0.00006 0.00000 0.00298 0.00295 2.03657 A4 2.17958 -0.00001 0.00000 -0.00611 -0.00612 2.17346 A5 2.07050 0.00009 0.00000 -0.00378 -0.00379 2.06671 A6 2.03282 -0.00007 0.00000 0.01007 0.01006 2.04287 A7 2.02619 0.00003 0.00000 -0.01324 -0.01325 2.01293 A8 1.89136 0.00001 0.00000 -0.00084 -0.00092 1.89044 A9 1.89317 0.00003 0.00000 0.01550 0.01551 1.90868 A10 1.89407 -0.00005 0.00000 -0.00160 -0.00165 1.89242 A11 1.90133 -0.00005 0.00000 0.00055 0.00060 1.90192 A12 1.84987 0.00004 0.00000 0.00070 0.00069 1.85055 A13 2.02597 0.00001 0.00000 -0.01162 -0.01165 2.01433 A14 1.90056 -0.00006 0.00000 0.00204 0.00208 1.90264 A15 1.89504 -0.00003 0.00000 -0.00427 -0.00434 1.89071 A16 1.89254 0.00002 0.00000 0.01452 0.01453 1.90707 A17 1.89220 0.00003 0.00000 -0.00108 -0.00118 1.89102 A18 1.84968 0.00003 0.00000 0.00147 0.00146 1.85114 A19 2.17941 -0.00003 0.00000 -0.00548 -0.00550 2.17391 A20 2.03297 -0.00006 0.00000 0.00967 0.00965 2.04263 A21 2.07053 0.00009 0.00000 -0.00396 -0.00397 2.06656 A22 2.12255 0.00008 0.00001 0.00227 0.00225 2.12479 A23 2.12709 -0.00001 0.00000 -0.00572 -0.00575 2.12134 A24 2.03355 -0.00007 0.00000 0.00345 0.00342 2.03697 D1 -3.11759 0.00000 0.00001 0.00426 0.00428 -3.11331 D2 -0.00281 0.00000 0.00000 0.01261 0.01259 0.00979 D3 0.02431 0.00001 0.00001 -0.01051 -0.01048 0.01384 D4 3.13909 0.00001 0.00001 -0.00216 -0.00216 3.13693 D5 -2.10064 0.00002 -0.00001 0.07103 0.07106 -2.02958 D6 2.04689 0.00006 -0.00002 0.08311 0.08310 2.12999 D7 0.04604 0.00000 -0.00002 0.07469 0.07465 0.12070 D8 1.06725 0.00002 -0.00001 0.06303 0.06304 1.13028 D9 -1.06842 0.00006 -0.00002 0.07511 0.07508 -0.99334 D10 -3.06926 0.00000 -0.00002 0.06669 0.06663 -3.00263 D11 0.02702 0.00011 -0.00002 0.18117 0.18116 0.20818 D12 2.16782 0.00010 -0.00002 0.19368 0.19365 2.36148 D13 -2.10893 0.00009 -0.00002 0.19422 0.19416 -1.91477 D14 2.16126 0.00010 -0.00002 0.16946 0.16947 2.33073 D15 -1.98113 0.00009 -0.00002 0.18197 0.18197 -1.79916 D16 0.02530 0.00008 -0.00002 0.18250 0.18248 0.20778 D17 -2.11539 0.00009 -0.00002 0.16973 0.16972 -1.94566 D18 0.02541 0.00008 -0.00002 0.18224 0.18222 0.20763 D19 2.03185 0.00007 -0.00002 0.18277 0.18273 2.21457 D20 2.10012 -0.00004 0.00002 -0.06332 -0.06334 2.03677 D21 -1.06726 -0.00003 0.00001 -0.05247 -0.05246 -1.11972 D22 -0.04489 0.00001 0.00002 -0.06931 -0.06929 -0.11418 D23 3.07092 0.00002 0.00001 -0.05846 -0.05841 3.01251 D24 -2.04562 -0.00005 0.00001 -0.07801 -0.07801 -2.12363 D25 1.07019 -0.00004 0.00001 -0.06716 -0.06714 1.00306 D26 -0.02407 -0.00001 -0.00001 0.01252 0.01249 -0.01158 D27 3.11771 0.00000 -0.00001 -0.00233 -0.00236 3.11536 D28 -3.13937 -0.00001 -0.00001 0.00127 0.00129 -3.13808 D29 0.00241 0.00000 0.00000 -0.01358 -0.01356 -0.01114 Item Value Threshold Converged? Maximum Force 0.000455 0.000450 NO RMS Force 0.000111 0.000300 YES Maximum Displacement 0.390020 0.001800 NO RMS Displacement 0.130999 0.001200 NO Predicted change in Energy=-1.184406D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.177641 -0.992547 -0.194121 2 6 0 -1.455959 -0.086407 0.466946 3 6 0 -0.766311 1.088159 -0.174240 4 6 0 0.776858 1.086618 -0.070995 5 6 0 1.391620 -0.204781 0.398912 6 6 0 2.211791 -0.961823 -0.331059 7 1 0 -2.676064 -1.806970 0.321381 8 1 0 -1.366057 -0.183862 1.548367 9 1 0 1.153324 -0.526973 1.412958 10 1 0 2.488399 -0.690292 -1.347230 11 1 0 2.646782 -1.873309 0.065800 12 1 0 -2.307158 -0.945355 -1.273067 13 1 0 -1.144730 2.007820 0.292849 14 1 0 -1.052873 1.145333 -1.231280 15 1 0 1.200506 1.355297 -1.046361 16 1 0 1.077560 1.884741 0.621241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333763 0.000000 3 C 2.514276 1.505436 0.000000 4 C 3.614851 2.578922 1.546620 0.000000 5 C 3.702956 2.850849 2.580089 1.505475 0.000000 6 C 4.391675 3.854290 3.618855 2.514513 1.333661 7 H 1.085105 2.114280 3.503508 4.522110 4.372536 8 H 2.085403 1.089519 2.223760 2.971285 2.987719 9 H 3.727572 2.810230 2.968644 2.224302 1.090359 10 H 4.815905 4.383362 3.889978 2.777689 2.118409 11 H 4.911045 4.492930 4.525165 3.503783 2.114329 12 H 1.087716 2.118956 2.777915 3.883947 4.126126 13 H 3.210334 2.124373 1.098704 2.161828 3.367480 14 H 2.628941 2.136266 1.096686 2.167401 3.233555 15 H 4.201257 3.380150 2.168023 1.096816 2.135224 16 H 4.420399 3.213712 2.160368 1.098459 2.124656 6 7 8 9 10 6 C 0.000000 7 H 5.003107 0.000000 8 H 4.115636 2.419936 0.000000 9 H 2.085915 4.182600 2.546241 0.000000 10 H 1.087587 5.541021 4.847451 3.070462 0.000000 11 H 1.085137 5.329392 4.599469 2.420304 1.849668 12 H 4.616118 1.849524 3.070185 4.400535 4.802907 13 H 4.524851 4.110768 2.535504 3.600121 4.813449 14 H 3.988551 3.709663 3.096979 3.828304 3.990435 15 H 2.627432 5.186371 3.960918 3.097324 2.435903 16 H 3.208782 5.273361 3.333158 2.539472 3.534987 11 12 13 14 15 11 H 0.000000 12 H 5.214901 0.000000 13 H 5.430496 3.539008 0.000000 14 H 4.947936 2.438433 1.753651 0.000000 15 H 3.708438 4.200964 2.778382 2.270682 0.000000 16 H 4.110220 4.801475 2.249792 2.918442 1.753945 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 -2.161488 -1.007000 -0.257959 2 6 0 -1.466888 -0.094871 0.423564 3 6 0 -0.766195 1.083727 -0.197946 4 6 0 0.773046 1.093310 -0.047349 5 6 0 1.382202 -0.193055 0.443208 6 6 0 2.229751 -0.945204 -0.260061 7 1 0 -2.669739 -1.824268 0.243246 8 1 0 -1.409568 -0.190252 1.507386 9 1 0 1.115149 -0.515594 1.449951 10 1 0 2.535522 -0.673054 -1.267673 11 1 0 2.658783 -1.853043 0.151377 12 1 0 -2.258124 -0.962159 -1.340446 13 1 0 -1.165285 2.001287 0.255882 14 1 0 -1.020542 1.137461 -1.263376 15 1 0 1.224550 1.363708 -1.009656 16 1 0 1.046681 1.894469 0.652565 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6857703 2.1919499 1.7786608 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 217.8203686499 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=19758478. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.603252269 A.U. after 13 cycles Convg = 0.2458D-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 -0.000399746 0.001408296 0.001255975 2 6 -0.003228369 -0.000816554 -0.002977939 3 6 -0.008248393 0.000971019 -0.000374439 4 6 0.008220193 0.001857074 0.003422350 5 6 0.002880574 -0.001438647 -0.003424390 6 6 0.000161236 0.001176562 0.001454868 7 1 -0.000281153 -0.001546286 0.000061946 8 1 0.000750453 0.000865071 0.000965478 9 1 -0.000692824 0.000957900 -0.000229835 10 1 0.000125057 -0.000027957 -0.000541541 11 1 0.000392700 -0.001417050 -0.000250782 12 1 0.000040212 -0.000004029 -0.000324449 13 1 -0.000742376 0.000593573 -0.001034535 14 1 -0.001322786 -0.002201704 0.000655388 15 1 0.000741692 -0.000359608 0.000871742 16 1 0.001603531 -0.000017660 0.000470163 ------------------------------------------------------------------- Cartesian Forces: Max 0.008248393 RMS 0.002156350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.013519926 RMS 0.001942776 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 9 ITU= 0 0 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00423 0.00630 0.01674 0.01679 Eigenvalues --- 0.03156 0.03203 0.03204 0.03266 0.03746 Eigenvalues --- 0.03970 0.05085 0.05313 0.09784 0.10231 Eigenvalues --- 0.13113 0.13206 0.14892 0.15995 0.15999 Eigenvalues --- 0.16000 0.16003 0.16147 0.21591 0.21985 Eigenvalues --- 0.21997 0.22440 0.30029 0.31324 0.34998 Eigenvalues --- 0.35346 0.35528 0.35612 0.36450 0.36533 Eigenvalues --- 0.36660 0.36714 0.36812 0.37626 0.62987 Eigenvalues --- 0.69711 3.08073 RFO step: Lambda=-4.13168492D-04 EMin= 7.43720202D-07 Quartic linear search produced a step of 0.67213. Iteration 1 RMS(Cart)= 0.15713662 RMS(Int)= 0.04548111 Iteration 2 RMS(Cart)= 0.08636284 RMS(Int)= 0.00243703 Iteration 3 RMS(Cart)= 0.00449478 RMS(Int)= 0.00007924 Iteration 4 RMS(Cart)= 0.00000885 RMS(Int)= 0.00007914 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007914 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52045 -0.00005 0.00105 0.00288 0.00393 2.52437 R2 2.05055 0.00132 -0.00220 -0.00298 -0.00519 2.04536 R3 2.05549 0.00032 -0.00098 -0.00142 -0.00240 2.05308 R4 2.84486 0.00106 -0.00031 0.00226 0.00195 2.84681 R5 2.05889 0.00094 -0.00160 -0.00263 -0.00422 2.05467 R6 2.92269 0.01352 -0.03251 -0.04618 -0.07869 2.84400 R7 2.07625 0.00032 -0.00049 -0.00123 -0.00172 2.07453 R8 2.07244 -0.00040 0.00073 0.00047 0.00119 2.07363 R9 2.84493 0.00088 -0.00027 0.00236 0.00209 2.84703 R10 2.07268 -0.00058 0.00089 0.00073 0.00161 2.07430 R11 2.07579 0.00072 -0.00082 -0.00167 -0.00250 2.07329 R12 2.52025 0.00021 0.00090 0.00272 0.00362 2.52388 R13 2.06048 -0.00034 -0.00038 -0.00131 -0.00170 2.05878 R14 2.05524 0.00053 -0.00117 -0.00162 -0.00279 2.05245 R15 2.05061 0.00126 -0.00216 -0.00293 -0.00509 2.04552 A1 2.12115 0.00081 -0.00400 -0.00573 -0.00981 2.11134 A2 2.12539 -0.00044 0.00196 0.00383 0.00571 2.13110 A3 2.03657 -0.00036 0.00198 0.00176 0.00366 2.04022 A4 2.17346 0.00169 -0.00411 -0.00593 -0.01007 2.16340 A5 2.06671 0.00034 -0.00255 -0.00221 -0.00478 2.06193 A6 2.04287 -0.00203 0.00676 0.00822 0.01496 2.05783 A7 2.01293 0.00355 -0.00891 -0.01070 -0.01967 1.99326 A8 1.89044 -0.00126 -0.00062 -0.00234 -0.00322 1.88722 A9 1.90868 -0.00254 0.01042 0.01401 0.02447 1.93315 A10 1.89242 -0.00068 -0.00111 -0.00223 -0.00352 1.88890 A11 1.90192 0.00042 0.00040 0.00066 0.00121 1.90314 A12 1.85055 0.00029 0.00046 0.00135 0.00177 1.85233 A13 2.01433 0.00279 -0.00783 -0.00958 -0.01748 1.99685 A14 1.90264 0.00004 0.00140 0.00037 0.00190 1.90453 A15 1.89071 0.00026 -0.00291 -0.00271 -0.00579 1.88492 A16 1.90707 -0.00238 0.00977 0.01160 0.02140 1.92847 A17 1.89102 -0.00089 -0.00079 -0.00065 -0.00170 1.88932 A18 1.85114 -0.00001 0.00098 0.00169 0.00264 1.85378 A19 2.17391 0.00132 -0.00370 -0.00572 -0.00946 2.16445 A20 2.04263 -0.00183 0.00649 0.00817 0.01461 2.05724 A21 2.06656 0.00051 -0.00267 -0.00235 -0.00506 2.06150 A22 2.12479 -0.00025 0.00151 0.00335 0.00477 2.12957 A23 2.12134 0.00077 -0.00387 -0.00555 -0.00950 2.11184 A24 2.03697 -0.00051 0.00230 0.00206 0.00427 2.04124 D1 -3.11331 -0.00055 0.00288 0.00617 0.00909 -3.10422 D2 0.00979 -0.00058 0.00846 0.01112 0.01954 0.02933 D3 0.01384 0.00008 -0.00704 -0.00544 -0.01243 0.00140 D4 3.13693 0.00005 -0.00145 -0.00048 -0.00198 3.13495 D5 -2.02958 -0.00039 0.04776 0.04709 0.09498 -1.93460 D6 2.12999 -0.00095 0.05586 0.05905 0.11492 2.24491 D7 0.12070 0.00074 0.05018 0.05130 0.10142 0.22211 D8 1.13028 -0.00038 0.04237 0.04230 0.08474 1.21502 D9 -0.99334 -0.00095 0.05046 0.05426 0.10468 -0.88866 D10 -3.00263 0.00074 0.04478 0.04651 0.09118 -2.91145 D11 0.20818 0.00121 0.12176 0.19894 0.32072 0.52890 D12 2.36148 0.00011 0.13016 0.20764 0.33777 2.69925 D13 -1.91477 0.00025 0.13050 0.20838 0.33879 -1.57598 D14 2.33073 0.00147 0.11391 0.18690 0.30091 2.63164 D15 -1.79916 0.00037 0.12231 0.19559 0.31796 -1.48120 D16 0.20778 0.00051 0.12265 0.19634 0.31898 0.52676 D17 -1.94566 0.00166 0.11408 0.18765 0.30176 -1.64390 D18 0.20763 0.00057 0.12247 0.19634 0.31881 0.52644 D19 2.21457 0.00071 0.12282 0.19709 0.31983 2.53441 D20 2.03677 -0.00022 -0.04257 -0.04123 -0.08392 1.95286 D21 -1.11972 -0.00023 -0.03526 -0.03246 -0.06775 -1.18748 D22 -0.11418 -0.00040 -0.04657 -0.04398 -0.09052 -0.20470 D23 3.01251 -0.00042 -0.03926 -0.03521 -0.07436 2.93815 D24 -2.12363 0.00135 -0.05244 -0.05179 -0.10427 -2.22790 D25 1.00306 0.00133 -0.04513 -0.04302 -0.08810 0.91495 D26 -0.01158 -0.00011 0.00839 0.00797 0.01630 0.00472 D27 3.11536 0.00044 -0.00159 -0.00397 -0.00562 3.10974 D28 -3.13808 -0.00008 0.00087 -0.00098 -0.00005 -3.13813 D29 -0.01114 0.00048 -0.00911 -0.01293 -0.02197 -0.03312 Item Value Threshold Converged? Maximum Force 0.013520 0.000450 NO RMS Force 0.001943 0.000300 NO Maximum Displacement 0.599515 0.001800 NO RMS Displacement 0.216558 0.001200 NO Predicted change in Energy=-3.520568D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.068923 -1.027529 -0.079852 2 6 0 -1.492422 0.027543 0.502335 3 6 0 -0.726635 1.087307 -0.245943 4 6 0 0.754836 1.080980 0.018938 5 6 0 1.324138 -0.276426 0.340082 6 6 0 2.159736 -0.944369 -0.459541 7 1 0 -2.637357 -1.742534 0.500796 8 1 0 -1.586557 0.133388 1.580352 9 1 0 1.034321 -0.740343 1.282267 10 1 0 2.492375 -0.540270 -1.411216 11 1 0 2.562767 -1.905377 -0.166774 12 1 0 -2.020446 -1.193162 -1.152502 13 1 0 -1.123832 2.067557 0.048149 14 1 0 -0.897508 1.000809 -1.326418 15 1 0 1.275657 1.522617 -0.840470 16 1 0 0.949898 1.745459 0.869897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335841 0.000000 3 C 2.510350 1.506469 0.000000 4 C 3.525505 2.528551 1.504978 0.000000 5 C 3.500480 2.837557 2.531573 1.506582 0.000000 6 C 4.246485 3.899753 3.536166 2.510921 1.335578 7 H 1.082359 2.108092 3.495208 4.439752 4.227144 8 H 2.082470 1.087284 2.232663 2.969523 3.190355 9 H 3.401171 2.753611 2.962549 2.234128 1.089461 10 H 4.776546 4.456758 3.790633 2.773597 2.121659 11 H 4.714947 4.541855 4.447763 3.495917 2.108219 12 H 1.086445 2.123067 2.774227 3.774412 3.775507 13 H 3.238695 2.122216 1.097792 2.122164 3.401770 14 H 2.653356 2.155344 1.097318 2.132288 3.056838 15 H 4.274108 3.420619 2.133572 1.097670 2.152349 16 H 4.207703 3.008532 2.118732 1.097138 2.123388 6 7 8 9 10 6 C 0.000000 7 H 4.956957 0.000000 8 H 4.399708 2.405972 0.000000 9 H 2.083765 3.885397 2.778716 0.000000 10 H 1.086108 5.604943 5.103037 3.069332 0.000000 11 H 1.082444 5.245328 4.942257 2.406901 1.848542 12 H 4.244528 1.848184 3.068629 3.932525 4.567139 13 H 4.484559 4.124614 2.510532 3.750330 4.691212 14 H 3.725847 3.727160 3.110711 3.683587 3.724705 15 H 2.648154 5.269904 3.997825 3.112112 2.462043 16 H 3.235164 5.017044 3.088224 2.521188 3.578725 11 12 13 14 15 11 H 0.000000 12 H 4.741809 0.000000 13 H 5.424151 3.588561 0.000000 14 H 4.665212 2.470779 1.754597 0.000000 15 H 3.723125 4.282186 2.616133 2.287155 0.000000 16 H 4.123668 4.642040 2.253746 2.964998 1.755315 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 -2.024530 -1.082520 -0.225554 2 6 0 -1.525413 0.001001 0.375559 3 6 0 -0.722975 1.061405 -0.332315 4 6 0 0.729823 1.099667 0.058676 5 6 0 1.300997 -0.234362 0.463543 6 6 0 2.217994 -0.900039 -0.243392 7 1 0 -2.624032 -1.797425 0.323091 8 1 0 -1.714760 0.130831 1.438328 9 1 0 0.941872 -0.682298 1.389452 10 1 0 2.621995 -0.511016 -1.173486 11 1 0 2.616702 -1.842892 0.108383 12 1 0 -1.879718 -1.273142 -1.285296 13 1 0 -1.167008 2.038047 -0.099614 14 1 0 -0.797815 0.944036 -1.420768 15 1 0 1.312399 1.533308 -0.764391 16 1 0 0.834997 1.789636 0.905194 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6267487 2.3037856 1.8445578 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 219.6376101090 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=19758478. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.603703485 A.U. after 14 cycles Convg = 0.3715D-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 -0.000792677 0.004874126 0.002900100 2 6 -0.006424791 -0.003901484 -0.009324158 3 6 -0.023167813 0.002282129 -0.002713899 4 6 0.022247476 0.001323516 0.010569958 5 6 0.007922358 -0.001712575 -0.009021006 6 6 -0.000892636 0.002811987 0.004764573 7 1 -0.000760576 -0.003852159 0.000966066 8 1 0.001583659 0.002345272 0.002510216 9 1 -0.001594611 0.002292785 0.000017317 10 1 0.000317904 0.000386348 -0.001379753 11 1 0.000977680 -0.003596150 -0.000969129 12 1 0.000299359 0.000058735 -0.000823040 13 1 -0.001579230 0.001861822 -0.002355755 14 1 -0.003188576 -0.004639289 0.001319504 15 1 0.001746215 -0.001146169 0.001466764 16 1 0.003306259 0.000611106 0.002072242 ------------------------------------------------------------------- Cartesian Forces: Max 0.023167813 RMS 0.005837610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.034818674 RMS 0.004836924 Search for a local minimum. Step number 10 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -4.51D-04 DEPred=-3.52D-04 R= 1.28D+00 SS= 1.41D+00 RLast= 1.02D+00 DXNew= 5.9401D-01 3.0499D+00 Trust test= 1.28D+00 RLast= 1.02D+00 DXMaxT set to 5.94D-01 ITU= 1 0 0 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00296 0.00633 0.01660 0.01667 Eigenvalues --- 0.03154 0.03204 0.03207 0.03266 0.03814 Eigenvalues --- 0.03993 0.05122 0.05361 0.09595 0.10149 Eigenvalues --- 0.12993 0.13109 0.14393 0.15975 0.15999 Eigenvalues --- 0.16000 0.16001 0.16155 0.21514 0.21927 Eigenvalues --- 0.22002 0.22326 0.28929 0.31319 0.34855 Eigenvalues --- 0.35349 0.35536 0.35612 0.36448 0.36533 Eigenvalues --- 0.36658 0.36693 0.36812 0.37555 0.62987 Eigenvalues --- 0.66196 2.85113 RFO step: Lambda=-1.11410890D-03 EMin= 3.43121179D-06 Quartic linear search produced a step of 0.11828. Iteration 1 RMS(Cart)= 0.12963152 RMS(Int)= 0.00556275 Iteration 2 RMS(Cart)= 0.00949302 RMS(Int)= 0.00002194 Iteration 3 RMS(Cart)= 0.00003978 RMS(Int)= 0.00001233 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001233 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52437 -0.00164 0.00046 0.00794 0.00841 2.53278 R2 2.04536 0.00346 -0.00061 -0.00159 -0.00221 2.04316 R3 2.05308 0.00081 -0.00028 -0.00098 -0.00126 2.05182 R4 2.84681 0.00156 0.00023 0.01316 0.01339 2.86021 R5 2.05467 0.00258 -0.00050 -0.00361 -0.00411 2.05056 R6 2.84400 0.03482 -0.00931 -0.03218 -0.04148 2.80251 R7 2.07453 0.00160 -0.00020 -0.00467 -0.00487 2.06965 R8 2.07363 -0.00044 0.00014 -0.00297 -0.00282 2.07081 R9 2.84703 0.00098 0.00025 0.01366 0.01390 2.86093 R10 2.07430 -0.00078 0.00019 -0.00293 -0.00273 2.07156 R11 2.07329 0.00256 -0.00030 -0.00474 -0.00503 2.06826 R12 2.52388 -0.00100 0.00043 0.00796 0.00839 2.53227 R13 2.05878 -0.00054 -0.00020 -0.00399 -0.00419 2.05460 R14 2.05245 0.00145 -0.00033 -0.00117 -0.00150 2.05095 R15 2.04552 0.00330 -0.00060 -0.00154 -0.00214 2.04338 A1 2.11134 0.00207 -0.00116 -0.00384 -0.00501 2.10633 A2 2.13110 -0.00132 0.00068 0.00736 0.00803 2.13913 A3 2.04022 -0.00071 0.00043 -0.00349 -0.00307 2.03715 A4 2.16340 0.00434 -0.00119 -0.00508 -0.00630 2.15710 A5 2.06193 0.00063 -0.00056 0.00532 0.00473 2.06666 A6 2.05783 -0.00498 0.00177 -0.00033 0.00142 2.05924 A7 1.99326 0.00740 -0.00233 0.00394 0.00158 1.99484 A8 1.88722 -0.00235 -0.00038 -0.01049 -0.01090 1.87631 A9 1.93315 -0.00558 0.00289 0.00304 0.00592 1.93907 A10 1.88890 -0.00154 -0.00042 -0.00292 -0.00337 1.88553 A11 1.90314 0.00102 0.00014 0.00286 0.00299 1.90613 A12 1.85233 0.00064 0.00021 0.00325 0.00348 1.85581 A13 1.99685 0.00607 -0.00207 0.00190 -0.00018 1.99667 A14 1.90453 0.00009 0.00022 -0.00319 -0.00296 1.90158 A15 1.88492 0.00041 -0.00068 0.00530 0.00460 1.88952 A16 1.92847 -0.00538 0.00253 -0.00266 -0.00013 1.92834 A17 1.88932 -0.00153 -0.00020 -0.00300 -0.00323 1.88609 A18 1.85378 0.00004 0.00031 0.00191 0.00222 1.85601 A19 2.16445 0.00319 -0.00112 -0.00510 -0.00622 2.15823 A20 2.05724 -0.00441 0.00173 0.00034 0.00206 2.05930 A21 2.06150 0.00122 -0.00060 0.00476 0.00416 2.06566 A22 2.12957 -0.00091 0.00056 0.00772 0.00828 2.13784 A23 2.11184 0.00201 -0.00112 -0.00401 -0.00515 2.10669 A24 2.04124 -0.00107 0.00051 -0.00372 -0.00322 2.03802 D1 -3.10422 -0.00147 0.00108 0.01371 0.01479 -3.08943 D2 0.02933 -0.00132 0.00231 -0.00038 0.00192 0.03125 D3 0.00140 0.00004 -0.00147 0.01470 0.01324 0.01465 D4 3.13495 0.00019 -0.00023 0.00062 0.00037 3.13533 D5 -1.93460 -0.00092 0.01123 -0.02714 -0.01589 -1.95049 D6 2.24491 -0.00206 0.01359 -0.01848 -0.00489 2.24001 D7 0.22211 0.00159 0.01200 -0.01797 -0.00596 0.21616 D8 1.21502 -0.00109 0.01002 -0.01311 -0.00308 1.21194 D9 -0.88866 -0.00223 0.01238 -0.00444 0.00791 -0.88075 D10 -2.91145 0.00142 0.01078 -0.00393 0.00685 -2.90460 D11 0.52890 0.00260 0.03793 0.15492 0.19286 0.72175 D12 2.69925 0.00001 0.03995 0.15028 0.19024 2.88948 D13 -1.57598 0.00033 0.04007 0.15371 0.19377 -1.38220 D14 2.63164 0.00329 0.03559 0.14203 0.17763 2.80927 D15 -1.48120 0.00071 0.03761 0.13740 0.17501 -1.30619 D16 0.52676 0.00102 0.03773 0.14082 0.17855 0.70531 D17 -1.64390 0.00376 0.03569 0.14582 0.18151 -1.46240 D18 0.52644 0.00117 0.03771 0.14118 0.17889 0.70533 D19 2.53441 0.00149 0.03783 0.14460 0.18242 2.71683 D20 1.95286 -0.00055 -0.00993 0.03945 0.02951 1.98237 D21 -1.18748 -0.00053 -0.00801 0.03512 0.02710 -1.16038 D22 -0.20470 -0.00096 -0.01071 0.04438 0.03368 -0.17103 D23 2.93815 -0.00094 -0.00880 0.04005 0.03127 2.96942 D24 -2.22790 0.00281 -0.01233 0.04527 0.03294 -2.19496 D25 0.91495 0.00284 -0.01042 0.04094 0.03053 0.94548 D26 0.00472 -0.00019 0.00193 -0.00942 -0.00750 -0.00278 D27 3.10974 0.00117 -0.00066 -0.00983 -0.01050 3.09924 D28 -3.13813 -0.00022 -0.00001 -0.00509 -0.00509 3.13996 D29 -0.03312 0.00114 -0.00260 -0.00549 -0.00808 -0.04120 Item Value Threshold Converged? Maximum Force 0.034819 0.000450 NO RMS Force 0.004837 0.000300 NO Maximum Displacement 0.294811 0.001800 NO RMS Displacement 0.130487 0.001200 NO Predicted change in Energy=-7.405323D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.120482 -1.008623 -0.001222 2 6 0 -1.538727 0.080068 0.520979 3 6 0 -0.704366 1.051939 -0.285344 4 6 0 0.738835 1.046415 0.055985 5 6 0 1.321894 -0.331712 0.285812 6 6 0 2.241322 -0.891654 -0.512164 7 1 0 -2.746504 -1.645620 0.608127 8 1 0 -1.687374 0.289395 1.575278 9 1 0 0.974001 -0.895681 1.147794 10 1 0 2.634119 -0.389829 -1.390678 11 1 0 2.654211 -1.864003 -0.281305 12 1 0 -2.021418 -1.278836 -1.048163 13 1 0 -1.093987 2.057603 -0.094744 14 1 0 -0.821350 0.874820 -1.360412 15 1 0 1.292863 1.571008 -0.731136 16 1 0 0.877010 1.630361 0.971292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340291 0.000000 3 C 2.516352 1.513556 0.000000 4 C 3.521668 2.517407 1.483026 0.000000 5 C 3.520021 2.899659 2.519214 1.513939 0.000000 6 C 4.393185 4.037375 3.536393 2.517215 1.340018 7 H 1.081191 2.108155 3.499349 4.438412 4.287436 8 H 2.087530 1.085108 2.238235 2.961051 3.332295 9 H 3.302849 2.767451 2.943472 2.240332 1.087246 10 H 4.991966 4.613880 3.800782 2.783475 2.129773 11 H 4.858787 4.690821 4.447783 3.500423 2.108224 12 H 1.085778 2.131154 2.783708 3.774246 3.722132 13 H 3.234838 2.118384 1.095213 2.098679 3.419083 14 H 2.661296 2.164693 1.095823 2.114191 2.959606 15 H 4.340299 3.436364 2.111181 1.096223 2.157631 16 H 4.110350 2.905508 2.101061 1.094474 2.125450 6 7 8 9 10 6 C 0.000000 7 H 5.167391 0.000000 8 H 4.602927 2.408614 0.000000 9 H 2.088439 3.833511 2.944497 0.000000 10 H 1.085314 5.875657 5.285220 3.075016 0.000000 11 H 1.081312 5.477820 5.189739 2.408958 1.845075 12 H 4.313717 1.844878 3.074634 3.733841 4.752018 13 H 4.471760 4.115665 2.503525 3.813444 4.644152 14 H 3.635920 3.732825 3.116247 3.556551 3.679745 15 H 2.648061 5.334492 3.980439 3.117148 2.465532 16 H 3.228397 4.898347 2.956190 2.534059 3.570365 11 12 13 14 15 11 H 0.000000 12 H 4.774097 0.000000 13 H 5.427963 3.591790 0.000000 14 H 4.554684 2.485135 1.753631 0.000000 15 H 3.722219 4.382530 2.517701 2.313128 0.000000 16 H 4.115583 4.576299 2.281183 2.981965 1.753488 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 -2.072425 -1.070505 -0.213912 2 6 0 -1.583304 0.043659 0.348031 3 6 0 -0.689711 1.025418 -0.378942 4 6 0 0.705181 1.068098 0.122874 5 6 0 1.295667 -0.288161 0.445209 6 6 0 2.314387 -0.834690 -0.232407 7 1 0 -2.745886 -1.714899 0.333977 8 1 0 -1.855986 0.266804 1.374340 9 1 0 0.867859 -0.847038 1.273907 10 1 0 2.790353 -0.336893 -1.071193 11 1 0 2.724729 -1.790373 0.063439 12 1 0 -1.848168 -1.355825 -1.237247 13 1 0 -1.125562 2.022391 -0.254166 14 1 0 -0.679375 0.826319 -1.456477 15 1 0 1.330316 1.594959 -0.607421 16 1 0 0.722937 1.671636 1.035726 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9102941 2.2038729 1.7986754 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 219.1230274633 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=19758332. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.604422287 A.U. after 12 cycles Convg = 0.7023D-08 -V/T = 2.0097 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 0.001337628 0.008861126 0.005547365 2 6 -0.005937364 -0.007191061 -0.016344710 3 6 -0.033163492 -0.000103750 -0.002667272 4 6 0.031253910 -0.004574244 0.013159789 5 6 0.011214679 0.001804507 -0.013694933 6 6 -0.005209028 0.003574594 0.008571001 7 1 -0.001321061 -0.004511621 0.001860816 8 1 0.001515955 0.002632632 0.003656318 9 1 -0.001965536 0.001782069 0.001069372 10 1 0.000230735 0.001395315 -0.001411279 11 1 0.001346104 -0.004460216 -0.001237650 12 1 0.000635652 0.000657083 -0.001227239 13 1 -0.002222451 0.003882489 -0.002674060 14 1 -0.003884705 -0.004844989 0.000469322 15 1 0.002896254 -0.000757360 0.000773238 16 1 0.003272719 0.001853426 0.004149923 ------------------------------------------------------------------- Cartesian Forces: Max 0.033163492 RMS 0.008373804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.044500078 RMS 0.006053190 Search for a local minimum. Step number 11 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -7.19D-04 DEPred=-7.41D-04 R= 9.71D-01 SS= 1.41D+00 RLast= 5.59D-01 DXNew= 9.9899D-01 1.6783D+00 Trust test= 9.71D-01 RLast= 5.59D-01 DXMaxT set to 9.99D-01 ITU= 1 1 0 0 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00002 0.00282 0.00628 0.01658 0.01679 Eigenvalues --- 0.03146 0.03201 0.03206 0.03208 0.03750 Eigenvalues --- 0.03887 0.05073 0.05359 0.09571 0.09638 Eigenvalues --- 0.12397 0.13095 0.13211 0.15935 0.15999 Eigenvalues --- 0.15999 0.16001 0.16172 0.21467 0.21751 Eigenvalues --- 0.22004 0.22538 0.26569 0.31316 0.34564 Eigenvalues --- 0.35354 0.35534 0.35615 0.36467 0.36533 Eigenvalues --- 0.36635 0.36668 0.36812 0.37434 0.53876 Eigenvalues --- 0.62994 1.22613 RFO step: Lambda=-4.86855906D-03 EMin= 1.77327057D-05 Quartic linear search produced a step of 0.14424. Iteration 1 RMS(Cart)= 0.13787767 RMS(Int)= 0.00308462 Iteration 2 RMS(Cart)= 0.00485682 RMS(Int)= 0.00027763 Iteration 3 RMS(Cart)= 0.00000670 RMS(Int)= 0.00027758 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00027758 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53278 -0.00676 0.00121 0.01966 0.02088 2.55366 R2 2.04316 0.00447 -0.00032 0.00638 0.00606 2.04922 R3 2.05182 0.00108 -0.00018 0.00225 0.00207 2.05390 R4 2.86021 -0.00169 0.00193 0.04254 0.04447 2.90468 R5 2.05056 0.00385 -0.00059 -0.00100 -0.00160 2.04896 R6 2.80251 0.04450 -0.00598 0.07631 0.07033 2.87284 R7 2.06965 0.00389 -0.00070 -0.01238 -0.01308 2.05657 R8 2.07081 0.00074 -0.00041 -0.01322 -0.01362 2.05718 R9 2.86093 -0.00257 0.00201 0.04380 0.04581 2.90674 R10 2.07156 0.00055 -0.00039 -0.01359 -0.01398 2.05758 R11 2.06826 0.00487 -0.00073 -0.01095 -0.01168 2.05658 R12 2.53227 -0.00623 0.00121 0.02009 0.02130 2.55357 R13 2.05460 0.00055 -0.00060 -0.00874 -0.00934 2.04526 R14 2.05095 0.00187 -0.00022 0.00236 0.00214 2.05309 R15 2.04338 0.00426 -0.00031 0.00637 0.00606 2.04944 A1 2.10633 0.00271 -0.00072 0.01112 0.01010 2.11643 A2 2.13913 -0.00244 0.00116 0.01085 0.01171 2.15084 A3 2.03715 -0.00022 -0.00044 -0.02053 -0.02127 2.01588 A4 2.15710 0.00549 -0.00091 0.00708 0.00597 2.16307 A5 2.06666 0.00002 0.00068 0.03202 0.03246 2.09912 A6 2.05924 -0.00550 0.00020 -0.03975 -0.03973 2.01952 A7 1.99484 0.00546 0.00023 0.04091 0.04129 2.03613 A8 1.87631 -0.00132 -0.00157 -0.02185 -0.02360 1.85272 A9 1.93907 -0.00560 0.00085 -0.03897 -0.03846 1.90061 A10 1.88553 -0.00095 -0.00049 -0.00528 -0.00549 1.88003 A11 1.90613 0.00189 0.00043 0.00939 0.01015 1.91628 A12 1.85581 0.00022 0.00050 0.01457 0.01460 1.87041 A13 1.99667 0.00450 -0.00003 0.02692 0.02658 2.02325 A14 1.90158 0.00107 -0.00043 -0.01030 -0.01050 1.89108 A15 1.88952 0.00060 0.00066 0.02763 0.02793 1.91745 A16 1.92834 -0.00516 -0.00002 -0.04674 -0.04672 1.88162 A17 1.88609 -0.00098 -0.00047 -0.00321 -0.00461 1.88148 A18 1.85601 -0.00025 0.00032 0.00620 0.00635 1.86235 A19 2.15823 0.00394 -0.00090 0.00504 0.00410 2.16233 A20 2.05930 -0.00485 0.00030 -0.03601 -0.03575 2.02355 A21 2.06566 0.00091 0.00060 0.03096 0.03152 2.09718 A22 2.13784 -0.00200 0.00119 0.01504 0.01596 2.15380 A23 2.10669 0.00263 -0.00074 0.00917 0.00816 2.11484 A24 2.03802 -0.00058 -0.00046 -0.02275 -0.02349 2.01453 D1 -3.08943 -0.00188 0.00213 -0.00300 -0.00043 -3.08986 D2 0.03125 -0.00141 0.00028 -0.04042 -0.04058 -0.00933 D3 0.01465 -0.00033 0.00191 0.04399 0.04633 0.06098 D4 3.13533 0.00015 0.00005 0.00657 0.00619 3.14151 D5 -1.95049 -0.00062 -0.00229 -0.10597 -0.10784 -2.05833 D6 2.24001 -0.00189 -0.00071 -0.10947 -0.10952 2.13049 D7 0.21616 0.00162 -0.00086 -0.09323 -0.09424 0.12191 D8 1.21194 -0.00115 -0.00044 -0.06951 -0.07015 1.14179 D9 -0.88075 -0.00243 0.00114 -0.07301 -0.07183 -0.95257 D10 -2.90460 0.00109 0.00099 -0.05676 -0.05655 -2.96115 D11 0.72175 0.00211 0.02782 -0.00731 0.02085 0.74260 D12 2.88948 -0.00059 0.02744 -0.05735 -0.02980 2.85968 D13 -1.38220 -0.00001 0.02795 -0.04067 -0.01287 -1.39508 D14 2.80927 0.00321 0.02562 -0.01287 0.01304 2.82230 D15 -1.30619 0.00051 0.02524 -0.06292 -0.03761 -1.34380 D16 0.70531 0.00110 0.02575 -0.04623 -0.02069 0.68462 D17 -1.46240 0.00395 0.02618 0.00642 0.03270 -1.42970 D18 0.70533 0.00126 0.02580 -0.04362 -0.01795 0.68738 D19 2.71683 0.00184 0.02631 -0.02694 -0.00102 2.71581 D20 1.98237 -0.00056 0.00426 0.11922 0.12335 2.10571 D21 -1.16038 -0.00031 0.00391 0.10293 0.10696 -1.05342 D22 -0.17103 -0.00126 0.00486 0.14970 0.15461 -0.01642 D23 2.96942 -0.00101 0.00451 0.13342 0.13822 3.10764 D24 -2.19496 0.00242 0.00475 0.16958 0.17404 -2.02092 D25 0.94548 0.00267 0.00440 0.15330 0.15766 1.10314 D26 -0.00278 0.00007 -0.00108 -0.03490 -0.03616 -0.03894 D27 3.09924 0.00156 -0.00151 0.00962 0.00793 3.10717 D28 3.13996 -0.00018 -0.00073 -0.01851 -0.01907 3.12089 D29 -0.04120 0.00131 -0.00117 0.02600 0.02501 -0.01619 Item Value Threshold Converged? Maximum Force 0.044500 0.000450 NO RMS Force 0.006053 0.000300 NO Maximum Displacement 0.484359 0.001800 NO RMS Displacement 0.137047 0.001200 NO Predicted change in Energy=-2.952861D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.312933 -0.964469 0.007872 2 6 0 -1.605140 0.055105 0.542299 3 6 0 -0.728741 1.014411 -0.278856 4 6 0 0.758038 1.020630 0.038292 5 6 0 1.404501 -0.357690 0.258110 6 6 0 2.427363 -0.837124 -0.483428 7 1 0 -2.955164 -1.586273 0.621732 8 1 0 -1.676558 0.273689 1.601896 9 1 0 1.002000 -0.944804 1.073381 10 1 0 2.859036 -0.301429 -1.324294 11 1 0 2.871113 -1.803321 -0.269582 12 1 0 -2.277730 -1.225719 -1.046550 13 1 0 -1.112539 2.014514 -0.086846 14 1 0 -0.879012 0.810368 -1.337564 15 1 0 1.281752 1.506884 -0.783183 16 1 0 0.944061 1.620877 0.926821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351338 0.000000 3 C 2.551047 1.537088 0.000000 4 C 3.656830 2.602090 1.520241 0.000000 5 C 3.774933 3.051082 2.592626 1.538181 0.000000 6 C 4.767389 4.255499 3.664835 2.551488 1.351289 7 H 1.084401 2.126734 3.539997 4.574299 4.544042 8 H 2.116346 1.084262 2.232545 2.988316 3.420136 9 H 3.482023 2.842367 2.943218 2.234694 1.082302 10 H 5.381780 4.851820 3.961883 2.831727 2.150079 11 H 5.258801 4.914238 4.571503 3.540420 2.125854 12 H 1.086875 2.148797 2.829647 3.929230 4.001804 13 H 3.213138 2.116073 1.088290 2.121915 3.475894 14 H 2.648844 2.152108 1.088613 2.148750 3.020756 15 H 4.433409 3.492665 2.130482 1.088825 2.139157 16 H 4.258696 3.016276 2.149355 1.088295 2.138669 6 7 8 9 10 6 C 0.000000 7 H 5.545647 0.000000 8 H 4.735467 2.460694 0.000000 9 H 2.113506 4.034181 2.989771 0.000000 10 H 1.086447 6.264405 5.428164 3.100219 0.000000 11 H 1.084519 5.898055 5.338325 2.456457 1.835277 12 H 4.754578 1.836323 3.102241 3.915310 5.226645 13 H 4.562896 4.106461 2.490068 3.817718 4.761122 14 H 3.791556 3.727350 3.092658 3.525833 3.899907 15 H 2.626147 5.430733 3.995118 3.088020 2.459801 16 H 3.198556 5.057949 3.022960 2.570517 3.525608 11 12 13 14 15 11 H 0.000000 12 H 5.239073 0.000000 13 H 5.520755 3.574606 0.000000 14 H 4.694187 2.487317 1.751799 0.000000 15 H 3.707736 4.495151 2.544642 2.336959 0.000000 16 H 4.107315 4.730459 2.326387 3.017941 1.746753 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 -2.279552 -1.000545 -0.227717 2 6 0 -1.647621 0.030330 0.375669 3 6 0 -0.706163 1.003689 -0.351564 4 6 0 0.739309 1.033938 0.118360 5 6 0 1.381504 -0.333754 0.406464 6 6 0 2.483471 -0.796581 -0.223965 7 1 0 -2.972022 -1.632658 0.317115 8 1 0 -1.832284 0.247717 1.421742 9 1 0 0.905943 -0.927310 1.176471 10 1 0 2.991530 -0.253967 -1.016311 11 1 0 2.918071 -1.755481 0.036448 12 1 0 -2.130754 -1.261177 -1.272336 13 1 0 -1.123869 1.997455 -0.202145 14 1 0 -0.742287 0.797258 -1.419815 15 1 0 1.337678 1.528605 -0.645054 16 1 0 0.822302 1.637101 1.020408 --------------------------------------------------------------------- Rotational constants (GHZ): 6.2952338 1.9415984 1.6408432 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 214.8402911216 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=19758923. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.605537380 A.U. after 12 cycles Convg = 0.7988D-08 -V/T = 2.0106 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 0.009832663 0.013471800 0.011766965 2 6 -0.001032107 -0.005704622 -0.023888102 3 6 -0.019810999 -0.013452459 0.009342243 4 6 0.017894000 -0.020721389 0.003259620 5 6 0.010313570 0.011295244 -0.020332114 6 6 -0.015673524 0.003528181 0.012969062 7 1 -0.000804257 -0.001225084 0.001933085 8 1 -0.000712923 -0.001233032 0.004623631 9 1 -0.000706969 -0.003454782 0.003018844 10 1 -0.001234285 0.003249669 0.000160397 11 1 0.000193336 -0.002207273 0.000645747 12 1 0.001545644 0.002793184 -0.001034450 13 1 -0.002252296 0.008064157 -0.002340938 14 1 -0.001150702 -0.002648720 -0.004361242 15 1 0.002972196 0.004501968 -0.002564372 16 1 0.000626653 0.003743160 0.006801624 ------------------------------------------------------------------- Cartesian Forces: Max 0.023888102 RMS 0.008890860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.021895882 RMS 0.005385907 Search for a local minimum. Step number 12 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 DE= -1.12D-03 DEPred=-2.95D-03 R= 3.78D-01 Trust test= 3.78D-01 RLast= 4.55D-01 DXMaxT set to 9.99D-01 ITU= 0 1 1 0 0 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00003 0.00298 0.00633 0.01712 0.01743 Eigenvalues --- 0.03172 0.03203 0.03204 0.03232 0.03693 Eigenvalues --- 0.03820 0.05094 0.05280 0.09938 0.10797 Eigenvalues --- 0.13174 0.13255 0.14700 0.15909 0.15990 Eigenvalues --- 0.15999 0.16000 0.16203 0.21629 0.21983 Eigenvalues --- 0.22022 0.24715 0.30827 0.31314 0.34778 Eigenvalues --- 0.35366 0.35590 0.35664 0.36455 0.36526 Eigenvalues --- 0.36662 0.36684 0.36812 0.37726 0.44715 Eigenvalues --- 0.62997 0.88654 RFO step: Lambda=-3.88752579D-03 EMin= 3.00675699D-05 Quartic linear search produced a step of -0.35393. Iteration 1 RMS(Cart)= 0.13989422 RMS(Int)= 0.00748245 Iteration 2 RMS(Cart)= 0.01381493 RMS(Int)= 0.00008856 Iteration 3 RMS(Cart)= 0.00009668 RMS(Int)= 0.00007506 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007506 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55366 -0.02190 -0.00739 -0.00757 -0.01496 2.53870 R2 2.04922 0.00227 -0.00215 0.00336 0.00121 2.05043 R3 2.05390 0.00038 -0.00073 0.00166 0.00093 2.05482 R4 2.90468 -0.01362 -0.01574 -0.00988 -0.02561 2.87906 R5 2.04896 0.00432 0.00057 0.00739 0.00796 2.05692 R6 2.87284 0.01489 -0.02489 0.03740 0.01251 2.88534 R7 2.05657 0.00779 0.00463 0.00901 0.01364 2.07021 R8 2.05718 0.00490 0.00482 0.00419 0.00901 2.06619 R9 2.90674 -0.01461 -0.01621 -0.01084 -0.02705 2.87969 R10 2.05758 0.00537 0.00495 0.00569 0.01063 2.06822 R11 2.05658 0.00773 0.00413 0.00850 0.01263 2.06921 R12 2.55357 -0.02183 -0.00754 -0.00763 -0.01517 2.53840 R13 2.04526 0.00441 0.00331 0.00544 0.00875 2.05400 R14 2.05309 0.00099 -0.00076 0.00245 0.00170 2.05478 R15 2.04944 0.00217 -0.00214 0.00332 0.00118 2.05062 A1 2.11643 0.00127 -0.00357 0.00720 0.00371 2.12014 A2 2.15084 -0.00397 -0.00415 -0.01079 -0.01485 2.13599 A3 2.01588 0.00270 0.00753 0.00357 0.01117 2.02705 A4 2.16307 0.00250 -0.00211 0.01066 0.00832 2.17138 A5 2.09912 -0.00325 -0.01149 -0.00282 -0.01455 2.08457 A6 2.01952 0.00080 0.01406 -0.00617 0.00765 2.02717 A7 2.03613 -0.00570 -0.01461 -0.01424 -0.02889 2.00724 A8 1.85272 0.00277 0.00835 0.01523 0.02355 1.87627 A9 1.90061 0.00120 0.01361 0.00076 0.01427 1.91488 A10 1.88003 0.00132 0.00194 -0.00315 -0.00112 1.87892 A11 1.91628 0.00200 -0.00359 0.00049 -0.00319 1.91310 A12 1.87041 -0.00134 -0.00517 0.00259 -0.00261 1.86779 A13 2.02325 -0.00426 -0.00941 -0.01590 -0.02523 1.99802 A14 1.89108 0.00192 0.00372 0.00209 0.00592 1.89700 A15 1.91745 0.00024 -0.00989 -0.00461 -0.01440 1.90305 A16 1.88162 0.00111 0.01654 0.00714 0.02366 1.90528 A17 1.88148 0.00216 0.00163 0.01208 0.01365 1.89513 A18 1.86235 -0.00098 -0.00225 0.00052 -0.00184 1.86051 A19 2.16233 0.00163 -0.00145 0.00675 0.00520 2.16753 A20 2.02355 0.00067 0.01265 -0.00534 0.00721 2.03076 A21 2.09718 -0.00230 -0.01116 -0.00108 -0.01233 2.08485 A22 2.15380 -0.00402 -0.00565 -0.00939 -0.01497 2.13884 A23 2.11484 0.00135 -0.00289 0.00671 0.00389 2.11874 A24 2.01453 0.00267 0.00831 0.00267 0.01104 2.02557 D1 -3.08986 -0.00093 0.00015 -0.03000 -0.02983 -3.11969 D2 -0.00933 0.00008 0.01436 0.00401 0.01835 0.00903 D3 0.06098 -0.00114 -0.01640 -0.02790 -0.04428 0.01670 D4 3.14151 -0.00013 -0.00219 0.00611 0.00391 -3.13776 D5 -2.05833 0.00045 0.03817 0.08289 0.12099 -1.93734 D6 2.13049 0.00025 0.03876 0.08445 0.12329 2.25379 D7 0.12191 -0.00019 0.03336 0.07326 0.10663 0.22854 D8 1.14179 -0.00037 0.02483 0.05022 0.07496 1.21674 D9 -0.95257 -0.00058 0.02542 0.05178 0.07726 -0.87531 D10 -2.96115 -0.00102 0.02001 0.04059 0.06059 -2.90056 D11 0.74260 0.00044 -0.00738 0.17340 0.16602 0.90863 D12 2.85968 0.00045 0.01055 0.17346 0.18401 3.04369 D13 -1.39508 0.00050 0.00456 0.17273 0.17725 -1.21782 D14 2.82230 0.00133 -0.00461 0.18150 0.17692 2.99922 D15 -1.34380 0.00135 0.01331 0.18155 0.19490 -1.14890 D16 0.68462 0.00139 0.00732 0.18083 0.18815 0.87277 D17 -1.42970 0.00154 -0.01157 0.18307 0.17150 -1.25820 D18 0.68738 0.00156 0.00635 0.18313 0.18948 0.87686 D19 2.71581 0.00161 0.00036 0.18240 0.18273 2.89854 D20 2.10571 0.00045 -0.04366 -0.07706 -0.12073 1.98498 D21 -1.05342 0.00073 -0.03786 -0.05504 -0.09287 -1.14628 D22 -0.01642 -0.00002 -0.05472 -0.07452 -0.12915 -0.14557 D23 3.10764 0.00026 -0.04892 -0.05249 -0.10129 3.00635 D24 -2.02092 -0.00053 -0.06160 -0.08478 -0.14651 -2.16743 D25 1.10314 -0.00024 -0.05580 -0.06276 -0.11865 0.98449 D26 -0.03894 0.00078 0.01280 0.02297 0.03574 -0.00320 D27 3.10717 0.00055 -0.00281 0.02432 0.02149 3.12866 D28 3.12089 0.00045 0.00675 0.00009 0.00687 3.12776 D29 -0.01619 0.00023 -0.00885 0.00145 -0.00737 -0.02356 Item Value Threshold Converged? Maximum Force 0.021896 0.000450 NO RMS Force 0.005386 0.000300 NO Maximum Displacement 0.421077 0.001800 NO RMS Displacement 0.138594 0.001200 NO Predicted change in Energy=-2.981480D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.212091 -0.989722 0.066311 2 6 0 -1.629025 0.133952 0.515954 3 6 0 -0.710722 1.019916 -0.316476 4 6 0 0.754803 1.013290 0.111882 5 6 0 1.369533 -0.375377 0.237886 6 6 0 2.348826 -0.842075 -0.554285 7 1 0 -2.874857 -1.574846 0.695347 8 1 0 -1.817199 0.462848 1.536342 9 1 0 0.965827 -1.012560 1.020472 10 1 0 2.780239 -0.252940 -1.359965 11 1 0 2.762112 -1.835913 -0.416405 12 1 0 -2.054906 -1.363870 -0.942486 13 1 0 -1.077626 2.048487 -0.229516 14 1 0 -0.786083 0.741394 -1.371101 15 1 0 1.333697 1.598363 -0.609503 16 1 0 0.847519 1.524703 1.075643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343424 0.000000 3 C 2.537574 1.523533 0.000000 4 C 3.580027 2.572770 1.526859 0.000000 5 C 3.637979 3.054192 2.565467 1.523865 0.000000 6 C 4.605313 4.233360 3.589484 2.535166 1.343263 7 H 1.085041 2.122327 3.527047 4.495922 4.434281 8 H 2.104017 1.088473 2.228800 2.991198 3.541732 9 H 3.318149 2.881369 2.954523 2.230277 1.086932 10 H 5.244090 4.807325 3.859513 2.805720 2.134997 11 H 5.068704 4.902219 4.497369 3.525101 2.121448 12 H 1.087366 2.133516 2.807339 3.828451 3.754620 13 H 3.256569 2.127254 1.095508 2.132131 3.475942 14 H 2.663910 2.154185 1.093383 2.155805 2.912507 15 H 4.441568 3.491257 2.144788 1.094452 2.148256 16 H 4.086845 2.894945 2.149632 1.094977 2.141177 6 7 8 9 10 6 C 0.000000 7 H 5.420830 0.000000 8 H 4.840383 2.445018 0.000000 9 H 2.102762 3.895219 3.191894 0.000000 10 H 1.087344 6.160508 5.480637 3.087975 0.000000 11 H 1.085141 5.751485 5.483394 2.443187 1.842943 12 H 4.451496 1.843727 3.088363 3.619592 4.978662 13 H 4.494597 4.148970 2.485854 3.886924 4.632236 14 H 3.605859 3.741411 3.097420 3.444585 3.702361 15 H 2.643723 5.429901 3.977712 3.099849 2.466374 16 H 3.242256 4.858798 2.905254 2.540619 3.581565 11 12 13 14 15 11 H 0.000000 12 H 4.868598 0.000000 13 H 5.465079 3.620439 0.000000 14 H 4.488168 2.495147 1.759746 0.000000 15 H 3.724501 4.513129 2.482234 2.409957 0.000000 16 H 4.145553 4.565168 2.384109 3.044467 1.755424 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 -2.165469 -1.059875 -0.178224 2 6 0 -1.676626 0.092976 0.308353 3 6 0 -0.685784 0.986555 -0.427107 4 6 0 0.713063 1.037830 0.182726 5 6 0 1.346307 -0.326751 0.425805 6 6 0 2.431223 -0.781724 -0.222511 7 1 0 -2.885730 -1.649824 0.379001 8 1 0 -2.002192 0.441439 1.286798 9 1 0 0.864893 -0.956507 1.169490 10 1 0 2.944417 -0.199672 -0.984197 11 1 0 2.851928 -1.757970 -0.004610 12 1 0 -1.870804 -1.454252 -1.147763 13 1 0 -1.090049 2.004695 -0.417225 14 1 0 -0.618605 0.679098 -1.474219 15 1 0 1.361895 1.622694 -0.476650 16 1 0 0.667964 1.576235 1.135123 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1730761 2.0357590 1.6980709 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 216.3151871446 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=19758485. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.608979419 A.U. after 14 cycles Convg = 0.3208D-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 0.003834851 0.009536055 0.005519523 2 6 0.000861327 -0.005622199 -0.012856428 3 6 -0.014814130 -0.004765412 0.004589995 4 6 0.012266697 -0.011178805 0.003876020 5 6 0.006240540 0.006529919 -0.011690326 6 6 -0.008006219 0.002559596 0.008160297 7 1 -0.000523599 -0.001052434 0.001221945 8 1 0.000053877 -0.000053996 0.001904629 9 1 -0.000559320 -0.000791730 0.000814390 10 1 -0.000434570 0.001611582 0.000108453 11 1 0.000155816 -0.001603066 -0.000126472 12 1 0.000615217 0.001310174 -0.000662923 13 1 -0.000785703 0.003132180 -0.002204828 14 1 -0.000425080 -0.002289064 -0.001417103 15 1 0.001166726 0.001342925 -0.000600818 16 1 0.000353570 0.001334274 0.003363647 ------------------------------------------------------------------- Cartesian Forces: Max 0.014814130 RMS 0.005201060 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.011937138 RMS 0.003068980 Search for a local minimum. Step number 13 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 13 DE= -3.44D-03 DEPred=-2.98D-03 R= 1.15D+00 SS= 1.41D+00 RLast= 6.71D-01 DXNew= 1.6801D+00 2.0139D+00 Trust test= 1.15D+00 RLast= 6.71D-01 DXMaxT set to 1.68D+00 ITU= 1 0 1 1 0 0 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00008 0.00268 0.00627 0.01690 0.01717 Eigenvalues --- 0.03063 0.03203 0.03204 0.03233 0.03715 Eigenvalues --- 0.03944 0.05053 0.05339 0.09507 0.09670 Eigenvalues --- 0.12725 0.13084 0.14044 0.15122 0.15961 Eigenvalues --- 0.15999 0.16000 0.16002 0.18811 0.21921 Eigenvalues --- 0.22001 0.22693 0.26404 0.31319 0.33536 Eigenvalues --- 0.35337 0.35446 0.35591 0.35686 0.36527 Eigenvalues --- 0.36659 0.36682 0.36810 0.36869 0.37746 Eigenvalues --- 0.62972 0.63076 RFO step: Lambda=-2.58842273D-03 EMin= 8.20965503D-05 Quartic linear search produced a step of 0.82586. Iteration 1 RMS(Cart)= 0.10757868 RMS(Int)= 0.00473848 Iteration 2 RMS(Cart)= 0.00587649 RMS(Int)= 0.00017448 Iteration 3 RMS(Cart)= 0.00001444 RMS(Int)= 0.00017392 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017392 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53870 -0.01194 -0.01235 -0.02252 -0.03487 2.50384 R2 2.05043 0.00160 0.00100 0.00651 0.00751 2.05794 R3 2.05482 0.00025 0.00077 0.00317 0.00394 2.05876 R4 2.87906 -0.00798 -0.02115 -0.03799 -0.05914 2.81992 R5 2.05692 0.00176 0.00657 0.00779 0.01436 2.07128 R6 2.88534 0.01183 0.01033 0.06378 0.07411 2.95946 R7 2.07021 0.00303 0.01126 0.01121 0.02247 2.09268 R8 2.06619 0.00198 0.00744 0.00622 0.01366 2.07986 R9 2.87969 -0.00883 -0.02234 -0.04161 -0.06395 2.81574 R10 2.06822 0.00173 0.00878 0.00519 0.01398 2.08219 R11 2.06921 0.00361 0.01043 0.01379 0.02422 2.09343 R12 2.53840 -0.01173 -0.01252 -0.02191 -0.03443 2.50397 R13 2.05400 0.00126 0.00722 0.00471 0.01194 2.06594 R14 2.05478 0.00062 0.00140 0.00444 0.00584 2.06062 R15 2.05062 0.00151 0.00097 0.00640 0.00737 2.05799 A1 2.12014 0.00082 0.00306 0.01078 0.01381 2.13395 A2 2.13599 -0.00196 -0.01227 -0.01800 -0.03029 2.10570 A3 2.02705 0.00115 0.00923 0.00726 0.01646 2.04351 A4 2.17138 0.00206 0.00687 0.02119 0.02772 2.19910 A5 2.08457 -0.00133 -0.01202 -0.01038 -0.02273 2.06184 A6 2.02717 -0.00073 0.00632 -0.01096 -0.00498 2.02219 A7 2.00724 -0.00176 -0.02386 0.00318 -0.02081 1.98644 A8 1.87627 0.00110 0.01945 0.02313 0.04257 1.91884 A9 1.91488 -0.00012 0.01179 -0.01523 -0.00409 1.91079 A10 1.87892 0.00047 -0.00092 0.00484 0.00420 1.88312 A11 1.91310 0.00087 -0.00263 -0.00977 -0.01266 1.90043 A12 1.86779 -0.00048 -0.00216 -0.00561 -0.00799 1.85980 A13 1.99802 -0.00059 -0.02083 0.00932 -0.01149 1.98653 A14 1.89700 0.00076 0.00489 -0.00612 -0.00109 1.89591 A15 1.90305 -0.00009 -0.01189 -0.00061 -0.01246 1.89060 A16 1.90528 -0.00061 0.01954 -0.01690 0.00256 1.90784 A17 1.89513 0.00077 0.01127 0.01914 0.03007 1.92520 A18 1.86051 -0.00022 -0.00152 -0.00589 -0.00771 1.85280 A19 2.16753 0.00126 0.00430 0.01453 0.01874 2.18627 A20 2.03076 -0.00063 0.00596 -0.00930 -0.00344 2.02732 A21 2.08485 -0.00063 -0.01018 -0.00501 -0.01528 2.06957 A22 2.13884 -0.00203 -0.01236 -0.01790 -0.03029 2.10855 A23 2.11874 0.00096 0.00322 0.01227 0.01546 2.13420 A24 2.02557 0.00107 0.00912 0.00575 0.01485 2.04042 D1 -3.11969 -0.00064 -0.02464 -0.00392 -0.02834 3.13515 D2 0.00903 -0.00031 0.01516 -0.01860 -0.00366 0.00537 D3 0.01670 -0.00054 -0.03657 0.00576 -0.03059 -0.01388 D4 -3.13776 -0.00021 0.00323 -0.00891 -0.00590 3.13952 D5 -1.93734 -0.00010 0.09992 -0.17722 -0.07725 -2.01460 D6 2.25379 -0.00038 0.10182 -0.20202 -0.09982 2.15396 D7 0.22854 -0.00036 0.08806 -0.20014 -0.11206 0.11649 D8 1.21674 -0.00042 0.06190 -0.16297 -0.10132 1.11542 D9 -0.87531 -0.00070 0.06380 -0.18777 -0.12389 -0.99920 D10 -2.90056 -0.00067 0.05004 -0.18590 -0.13612 -3.03668 D11 0.90863 0.00073 0.13711 -0.03886 0.09846 1.00709 D12 3.04369 0.00010 0.15196 -0.05896 0.09313 3.13682 D13 -1.21782 0.00020 0.14639 -0.06965 0.07677 -1.14105 D14 2.99922 0.00135 0.14611 -0.00392 0.14230 3.14152 D15 -1.14890 0.00073 0.16096 -0.02403 0.13696 -1.01194 D16 0.87277 0.00082 0.15538 -0.03472 0.12060 0.99337 D17 -1.25820 0.00150 0.14163 -0.01307 0.12850 -1.12970 D18 0.87686 0.00087 0.15648 -0.03317 0.12316 1.00003 D19 2.89854 0.00097 0.15091 -0.04386 0.10680 3.00534 D20 1.98498 0.00029 -0.09971 0.18791 0.08819 2.07317 D21 -1.14628 0.00036 -0.07670 0.16265 0.08603 -1.06026 D22 -0.14557 0.00018 -0.10666 0.20214 0.09562 -0.04995 D23 3.00635 0.00024 -0.08365 0.17688 0.09346 3.09981 D24 -2.16743 0.00035 -0.12100 0.20780 0.08654 -2.08089 D25 0.98449 0.00042 -0.09799 0.18254 0.08439 1.06888 D26 -0.00320 0.00035 0.02951 -0.01261 0.01684 0.01363 D27 3.12866 0.00053 0.01775 0.00263 0.02031 -3.13422 D28 3.12776 0.00028 0.00567 0.01337 0.01911 -3.13631 D29 -0.02356 0.00046 -0.00609 0.02861 0.02259 -0.00098 Item Value Threshold Converged? Maximum Force 0.011937 0.000450 NO RMS Force 0.003069 0.000300 NO Maximum Displacement 0.299769 0.001800 NO RMS Displacement 0.106859 0.001200 NO Predicted change in Energy=-2.722039D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.281619 -0.947234 0.119091 2 6 0 -1.629605 0.139764 0.504921 3 6 0 -0.730833 0.972211 -0.347140 4 6 0 0.764056 0.969542 0.119657 5 6 0 1.373997 -0.388691 0.177488 6 6 0 2.418128 -0.789295 -0.533176 7 1 0 -2.919408 -1.513636 0.796120 8 1 0 -1.740356 0.466974 1.545135 9 1 0 0.903386 -1.099591 0.861841 10 1 0 2.918367 -0.108976 -1.223085 11 1 0 2.820867 -1.798270 -0.457134 12 1 0 -2.202407 -1.307874 -0.905880 13 1 0 -1.083129 2.022053 -0.354529 14 1 0 -0.779704 0.617616 -1.387920 15 1 0 1.348427 1.602448 -0.567372 16 1 0 0.819881 1.458607 1.112082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.324973 0.000000 3 C 2.511290 1.492235 0.000000 4 C 3.598634 2.562532 1.566077 0.000000 5 C 3.698501 3.067263 2.560780 1.490023 0.000000 6 C 4.747422 4.280763 3.612958 2.501131 1.325042 7 H 1.089016 2.117102 3.503761 4.493516 4.481243 8 H 2.080037 1.096074 2.203430 2.925173 3.507394 9 H 3.274010 2.842434 2.902528 2.202626 1.093249 10 H 5.435436 4.871542 3.905497 2.758118 2.103550 11 H 5.204965 4.948558 4.505800 3.496276 2.117331 12 H 1.089450 2.100980 2.770651 3.877919 3.848279 13 H 3.236875 2.140163 1.107400 2.178239 3.483130 14 H 2.641133 2.129206 1.100613 2.186284 2.846328 15 H 4.488802 3.486822 2.183809 1.101848 2.126054 16 H 4.048877 2.847450 2.184175 1.107794 2.143134 6 7 8 9 10 6 C 0.000000 7 H 5.548062 0.000000 8 H 4.815659 2.423635 0.000000 9 H 2.082498 3.845713 3.148076 0.000000 10 H 1.090435 6.334815 5.449629 3.064047 0.000000 11 H 1.089042 5.882383 5.472218 2.429935 1.857392 12 H 4.664458 1.858288 3.061217 3.579688 5.268805 13 H 4.493817 4.146928 2.541444 3.894927 4.616020 14 H 3.596681 3.727010 3.090041 3.292873 3.772378 15 H 2.620280 5.457427 3.910571 3.088968 2.413222 16 H 3.211594 4.787102 2.779511 2.571764 3.509126 11 12 13 14 15 11 H 0.000000 12 H 5.067065 0.000000 13 H 5.463202 3.556006 0.000000 14 H 4.434747 2.442121 1.769860 0.000000 15 H 3.707441 4.603584 2.476658 2.484378 0.000000 16 H 4.132026 4.567254 2.467765 3.084793 1.766527 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 -2.249435 -0.996860 -0.161239 2 6 0 -1.674989 0.104239 0.300436 3 6 0 -0.692293 0.954546 -0.433085 4 6 0 0.730385 0.984251 0.220904 5 6 0 1.356225 -0.360630 0.361572 6 6 0 2.490790 -0.739827 -0.208260 7 1 0 -2.956542 -1.575851 0.430982 8 1 0 -1.924628 0.430319 1.316669 9 1 0 0.816977 -1.080522 0.982990 10 1 0 3.060767 -0.049886 -0.831282 11 1 0 2.901536 -1.739913 -0.077388 12 1 0 -2.032318 -1.357014 -1.166251 13 1 0 -1.062652 1.996648 -0.489584 14 1 0 -0.600285 0.597692 -1.470167 15 1 0 1.384409 1.628582 -0.388323 16 1 0 0.648639 1.475632 1.210384 --------------------------------------------------------------------- Rotational constants (GHZ): 6.6419904 1.9620562 1.6679360 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 216.7454702904 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=19758770. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.610256391 A.U. after 13 cycles Convg = 0.3823D-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 -0.004803234 -0.008312213 -0.005467995 2 6 0.000035975 0.007153467 0.013001786 3 6 0.007372951 0.005084766 -0.006280855 4 6 -0.005761091 0.011350351 -0.000854672 5 6 -0.006237629 -0.006820437 0.008835158 6 6 0.008923535 -0.001314045 -0.006628378 7 1 0.000922111 0.000792736 -0.001291522 8 1 0.001009674 0.000050960 -0.001813061 9 1 -0.000129038 0.001422197 -0.001319949 10 1 0.000508726 -0.001868231 -0.000203533 11 1 -0.000351099 0.001682929 -0.000113716 12 1 -0.001071915 -0.001381057 0.000841184 13 1 0.001709464 -0.004439168 0.000698109 14 1 0.000827490 0.000380493 0.001943110 15 1 -0.002337873 -0.000686312 0.001719527 16 1 -0.000618046 -0.003096436 -0.003065193 ------------------------------------------------------------------- Cartesian Forces: Max 0.013001786 RMS 0.004544265 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.011466850 RMS 0.002690919 Search for a local minimum. Step number 14 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 14 DE= -1.28D-03 DEPred=-2.72D-03 R= 4.69D-01 Trust test= 4.69D-01 RLast= 5.20D-01 DXMaxT set to 1.68D+00 ITU= 0 1 0 1 1 0 0 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00008 0.00262 0.00627 0.01686 0.01707 Eigenvalues --- 0.03116 0.03203 0.03204 0.03233 0.03994 Eigenvalues --- 0.04009 0.05198 0.05377 0.09498 0.10123 Eigenvalues --- 0.12944 0.12959 0.14789 0.15842 0.15993 Eigenvalues --- 0.16000 0.16000 0.16059 0.20718 0.21867 Eigenvalues --- 0.22007 0.23073 0.29028 0.31340 0.33475 Eigenvalues --- 0.35351 0.35591 0.35636 0.35986 0.36527 Eigenvalues --- 0.36662 0.36690 0.36812 0.37158 0.37975 Eigenvalues --- 0.62997 0.70248 RFO step: Lambda=-1.65745884D-03 EMin= 7.59571946D-05 Quartic linear search produced a step of -0.32160. Iteration 1 RMS(Cart)= 0.13037410 RMS(Int)= 0.01747747 Iteration 2 RMS(Cart)= 0.03738605 RMS(Int)= 0.00035691 Iteration 3 RMS(Cart)= 0.00057606 RMS(Int)= 0.00006820 Iteration 4 RMS(Cart)= 0.00000017 RMS(Int)= 0.00006820 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50384 0.01147 0.01121 0.00677 0.01798 2.52182 R2 2.05794 -0.00176 -0.00242 -0.00177 -0.00418 2.05376 R3 2.05876 -0.00041 -0.00127 -0.00099 -0.00226 2.05651 R4 2.81992 0.00631 0.01902 0.00668 0.02570 2.84562 R5 2.07128 -0.00181 -0.00462 -0.00347 -0.00809 2.06319 R6 2.95946 -0.00621 -0.02383 -0.01710 -0.04094 2.91852 R7 2.09268 -0.00476 -0.00723 -0.00716 -0.01438 2.07830 R8 2.07986 -0.00199 -0.00439 -0.00271 -0.00711 2.07275 R9 2.81574 0.00742 0.02057 0.00716 0.02773 2.84347 R10 2.08219 -0.00271 -0.00449 -0.00410 -0.00860 2.07359 R11 2.09343 -0.00414 -0.00779 -0.00508 -0.01287 2.08056 R12 2.50397 0.01133 0.01107 0.00653 0.01761 2.52157 R13 2.06594 -0.00170 -0.00384 -0.00441 -0.00825 2.05770 R14 2.06062 -0.00080 -0.00188 -0.00132 -0.00320 2.05742 R15 2.05799 -0.00170 -0.00237 -0.00171 -0.00408 2.05391 A1 2.13395 -0.00096 -0.00444 -0.00326 -0.00770 2.12625 A2 2.10570 0.00242 0.00974 0.00779 0.01753 2.12323 A3 2.04351 -0.00147 -0.00529 -0.00455 -0.00984 2.03367 A4 2.19910 -0.00155 -0.00891 -0.00204 -0.01093 2.18817 A5 2.06184 0.00179 0.00731 0.00822 0.01556 2.07740 A6 2.02219 -0.00024 0.00160 -0.00628 -0.00465 2.01754 A7 1.98644 0.00036 0.00669 -0.01500 -0.00839 1.97805 A8 1.91884 -0.00078 -0.01369 -0.00267 -0.01655 1.90229 A9 1.91079 0.00089 0.00132 0.01250 0.01400 1.92479 A10 1.88312 -0.00049 -0.00135 -0.00598 -0.00760 1.87552 A11 1.90043 -0.00043 0.00407 0.00252 0.00670 1.90713 A12 1.85980 0.00044 0.00257 0.01005 0.01272 1.87252 A13 1.98653 0.00032 0.00370 -0.01267 -0.00903 1.97751 A14 1.89591 -0.00072 0.00035 -0.00020 0.00017 1.89608 A15 1.89060 -0.00016 0.00401 -0.00261 0.00129 1.89188 A16 1.90784 0.00065 -0.00082 0.00760 0.00682 1.91466 A17 1.92520 -0.00049 -0.00967 0.00006 -0.00964 1.91556 A18 1.85280 0.00039 0.00248 0.00926 0.01180 1.86460 A19 2.18627 -0.00095 -0.00603 -0.00404 -0.01013 2.17614 A20 2.02732 -0.00028 0.00111 -0.00487 -0.00382 2.02350 A21 2.06957 0.00122 0.00491 0.00878 0.01363 2.08320 A22 2.10855 0.00223 0.00974 0.00724 0.01698 2.12553 A23 2.13420 -0.00090 -0.00497 -0.00271 -0.00768 2.12652 A24 2.04042 -0.00133 -0.00478 -0.00452 -0.00930 2.03113 D1 3.13515 0.00009 0.00911 -0.00925 -0.00016 3.13499 D2 0.00537 0.00002 0.00118 0.00081 0.00201 0.00738 D3 -0.01388 0.00018 0.00984 -0.01197 -0.00216 -0.01605 D4 3.13952 0.00011 0.00190 -0.00192 0.00001 3.13953 D5 -2.01460 -0.00066 0.02485 0.01354 0.03845 -1.97614 D6 2.15396 0.00030 0.03210 0.03359 0.06555 2.21951 D7 0.11649 -0.00030 0.03604 0.01566 0.05170 0.16819 D8 1.11542 -0.00057 0.03258 0.00377 0.03647 1.15189 D9 -0.99920 0.00038 0.03984 0.02382 0.06356 -0.93564 D10 -3.03668 -0.00022 0.04378 0.00589 0.04971 -2.98697 D11 1.00709 0.00085 -0.03167 0.28304 0.25131 1.25840 D12 3.13682 0.00138 -0.02995 0.28412 0.25410 -2.89226 D13 -1.14105 0.00137 -0.02469 0.29355 0.26880 -0.87226 D14 3.14152 -0.00026 -0.04576 0.26538 0.21965 -2.92201 D15 -1.01194 0.00026 -0.04405 0.26646 0.22245 -0.78949 D16 0.99337 0.00026 -0.03879 0.27589 0.23714 1.23051 D17 -1.12970 -0.00022 -0.04133 0.27534 0.23405 -0.89565 D18 1.00003 0.00030 -0.03961 0.27642 0.23684 1.23687 D19 3.00534 0.00030 -0.03435 0.28585 0.25153 -3.02631 D20 2.07317 0.00005 -0.02836 -0.02905 -0.05742 2.01575 D21 -1.06026 0.00019 -0.02767 -0.00944 -0.03720 -1.09746 D22 -0.04995 0.00028 -0.03075 -0.02571 -0.05643 -0.10639 D23 3.09981 0.00042 -0.03006 -0.00610 -0.03622 3.06359 D24 -2.08089 -0.00029 -0.02783 -0.04142 -0.06915 -2.15003 D25 1.06888 -0.00015 -0.02714 -0.02182 -0.04893 1.01994 D26 0.01363 -0.00027 -0.00541 0.01134 0.00598 0.01961 D27 -3.13422 -0.00011 -0.00653 0.01426 0.00778 -3.12644 D28 -3.13631 -0.00042 -0.00615 -0.00876 -0.01496 3.13192 D29 -0.00098 -0.00026 -0.00726 -0.00584 -0.01316 -0.01413 Item Value Threshold Converged? Maximum Force 0.011467 0.000450 NO RMS Force 0.002691 0.000300 NO Maximum Displacement 0.432442 0.001800 NO RMS Displacement 0.160513 0.001200 NO Predicted change in Energy=-1.770197D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.329073 -0.914140 0.200101 2 6 0 -1.691278 0.219555 0.498119 3 6 0 -0.693603 0.917346 -0.388036 4 6 0 0.740815 0.913483 0.184366 5 6 0 1.401229 -0.437294 0.126314 6 6 0 2.481705 -0.723545 -0.602486 7 1 0 -3.035435 -1.372058 0.887490 8 1 0 -1.879938 0.695813 1.462274 9 1 0 0.927427 -1.224602 0.710546 10 1 0 2.981302 0.030815 -1.208044 11 1 0 2.913244 -1.720916 -0.620803 12 1 0 -2.174680 -1.423722 -0.748998 13 1 0 -0.996965 1.967287 -0.511044 14 1 0 -0.686560 0.461106 -1.385473 15 1 0 1.342283 1.643530 -0.371811 16 1 0 0.699574 1.262992 1.227586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334490 0.000000 3 C 2.524879 1.505835 0.000000 4 C 3.572767 2.548539 1.544414 0.000000 5 C 3.761381 3.183283 2.547141 1.504697 0.000000 6 C 4.880989 4.417528 3.580655 2.515888 1.334359 7 H 1.086802 2.119339 3.514615 4.469692 4.597517 8 H 2.094457 1.091791 2.209098 2.923829 3.719513 9 H 3.310851 2.998054 2.902165 2.209773 1.088885 10 H 5.574576 4.977913 3.868239 2.781670 2.120440 11 H 5.367184 5.120453 4.474813 3.508248 2.119448 12 H 1.088256 2.118806 2.793651 3.851468 3.811343 13 H 3.253131 2.134255 1.099789 2.148017 3.455368 14 H 2.665182 2.148423 1.096852 2.169432 2.729740 15 H 4.510833 3.462221 2.161582 1.097299 2.140428 16 H 3.868893 2.708700 2.161169 1.100984 2.143850 6 7 8 9 10 6 C 0.000000 7 H 5.751472 0.000000 8 H 5.030083 2.437548 0.000000 9 H 2.095445 3.969550 3.483445 0.000000 10 H 1.088741 6.523836 5.586096 3.078224 0.000000 11 H 1.086882 6.146824 5.757984 2.441780 1.848796 12 H 4.711011 1.849774 3.077178 3.434091 5.376853 13 H 4.398873 4.154814 2.508041 3.922209 4.479100 14 H 3.471940 3.747541 3.096595 3.136855 3.697275 15 H 2.637145 5.462968 3.826845 3.093507 2.446736 16 H 3.235967 4.583607 2.651538 2.550955 3.557644 11 12 13 14 15 11 H 0.000000 12 H 5.098208 0.000000 13 H 5.376302 3.597579 0.000000 14 H 4.278379 2.484387 1.769056 0.000000 15 H 3.721480 4.681809 2.365647 2.557702 0.000000 16 H 4.149769 4.403028 2.529251 3.064713 1.765207 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 -2.298024 -0.985310 -0.117575 2 6 0 -1.743983 0.173080 0.245788 3 6 0 -0.644494 0.884594 -0.497456 4 6 0 0.687370 0.936106 0.282736 5 6 0 1.386389 -0.394375 0.355587 6 6 0 2.571516 -0.660701 -0.196735 7 1 0 -3.086476 -1.451831 0.467097 8 1 0 -2.088335 0.661431 1.159540 9 1 0 0.852424 -1.184803 0.880730 10 1 0 3.135091 0.097198 -0.738335 11 1 0 3.028535 -1.644363 -0.127058 12 1 0 -1.988867 -1.507742 -1.020785 13 1 0 -0.955100 1.922092 -0.688913 14 1 0 -0.475197 0.409979 -1.471705 15 1 0 1.344892 1.673806 -0.194265 16 1 0 0.480381 1.303867 1.299630 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0581818 1.8774286 1.6277421 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 215.9922417046 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=19758770. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.610963153 A.U. after 12 cycles Convg = 0.8090D-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 -0.000176370 0.000773161 0.000201772 2 6 -0.000006227 -0.001285387 -0.001390499 3 6 -0.003317769 0.000571249 0.000356497 4 6 0.003054708 0.000203141 0.000457712 5 6 0.000734569 0.000992387 -0.000893365 6 6 -0.000333244 -0.000134545 0.000832736 7 1 -0.000024404 -0.000121574 0.000071010 8 1 0.000316834 -0.000217333 0.000290908 9 1 -0.000407132 -0.000763473 0.000413211 10 1 -0.000018834 0.000102828 0.000218511 11 1 -0.000030459 -0.000114290 -0.000059861 12 1 0.000075156 0.000085734 -0.000022396 13 1 -0.000856936 -0.000271594 -0.000601064 14 1 -0.000380782 0.000285871 0.000072763 15 1 0.000751732 -0.000458362 0.000325063 16 1 0.000619158 0.000352187 -0.000273000 ------------------------------------------------------------------- Cartesian Forces: Max 0.003317769 RMS 0.000823730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004433934 RMS 0.000655689 Search for a local minimum. Step number 15 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 14 15 DE= -7.07D-04 DEPred=-1.77D-03 R= 3.99D-01 Trust test= 3.99D-01 RLast= 7.54D-01 DXMaxT set to 1.68D+00 ITU= 0 0 1 0 1 1 0 0 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00030 0.00274 0.00626 0.01701 0.01718 Eigenvalues --- 0.03108 0.03203 0.03204 0.03232 0.03867 Eigenvalues --- 0.04133 0.05130 0.05409 0.09330 0.09404 Eigenvalues --- 0.12818 0.12900 0.14099 0.15279 0.15960 Eigenvalues --- 0.15998 0.15999 0.16002 0.19601 0.21891 Eigenvalues --- 0.21997 0.23031 0.26121 0.31308 0.33832 Eigenvalues --- 0.35349 0.35541 0.35610 0.35657 0.36536 Eigenvalues --- 0.36659 0.36692 0.36810 0.36905 0.37621 Eigenvalues --- 0.61950 0.63006 RFO step: Lambda=-1.01342147D-03 EMin= 3.00978002D-04 Quartic linear search produced a step of -0.30657. Iteration 1 RMS(Cart)= 0.17875074 RMS(Int)= 0.02052303 Iteration 2 RMS(Cart)= 0.03135654 RMS(Int)= 0.00050489 Iteration 3 RMS(Cart)= 0.00072653 RMS(Int)= 0.00011693 Iteration 4 RMS(Cart)= 0.00000052 RMS(Int)= 0.00011693 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52182 -0.00063 -0.00551 0.02306 0.01755 2.53937 R2 2.05376 0.00011 0.00128 -0.00523 -0.00394 2.04982 R3 2.05651 -0.00001 0.00069 -0.00252 -0.00182 2.05468 R4 2.84562 -0.00027 -0.00788 0.03755 0.02967 2.87529 R5 2.06319 0.00011 0.00248 -0.00859 -0.00611 2.05708 R6 2.91852 0.00443 0.01255 -0.02498 -0.01243 2.90608 R7 2.07830 0.00004 0.00441 -0.01642 -0.01201 2.06629 R8 2.07275 -0.00019 0.00218 -0.00901 -0.00683 2.06592 R9 2.84347 -0.00011 -0.00850 0.04344 0.03494 2.87841 R10 2.07359 -0.00006 0.00264 -0.01022 -0.00759 2.06601 R11 2.08056 -0.00017 0.00395 -0.01637 -0.01243 2.06813 R12 2.52157 -0.00082 -0.00540 0.02247 0.01708 2.53865 R13 2.05770 0.00095 0.00253 -0.00517 -0.00264 2.05505 R14 2.05742 -0.00006 0.00098 -0.00414 -0.00316 2.05426 R15 2.05391 0.00010 0.00125 -0.00508 -0.00383 2.05008 A1 2.12625 0.00014 0.00236 -0.00890 -0.00655 2.11970 A2 2.12323 -0.00019 -0.00537 0.02159 0.01620 2.13943 A3 2.03367 0.00005 0.00302 -0.01261 -0.00961 2.02406 A4 2.18817 0.00030 0.00335 -0.01628 -0.01305 2.17512 A5 2.07740 -0.00016 -0.00477 0.01493 0.01004 2.08744 A6 2.01754 -0.00013 0.00143 0.00168 0.00298 2.02052 A7 1.97805 -0.00015 0.00257 0.02070 0.02328 2.00132 A8 1.90229 0.00002 0.00507 -0.03251 -0.02750 1.87479 A9 1.92479 -0.00052 -0.00429 -0.00485 -0.00952 1.91527 A10 1.87552 0.00065 0.00233 0.00421 0.00681 1.88233 A11 1.90713 0.00041 -0.00205 0.01324 0.01113 1.91826 A12 1.87252 -0.00039 -0.00390 -0.00197 -0.00617 1.86635 A13 1.97751 -0.00025 0.00277 0.01578 0.01852 1.99603 A14 1.89608 0.00101 -0.00005 0.01141 0.01127 1.90735 A15 1.89188 0.00011 -0.00039 0.00783 0.00761 1.89949 A16 1.91466 -0.00029 -0.00209 -0.00276 -0.00515 1.90950 A17 1.91556 -0.00024 0.00295 -0.03073 -0.02783 1.88773 A18 1.86460 -0.00034 -0.00362 -0.00204 -0.00588 1.85872 A19 2.17614 0.00059 0.00311 -0.00862 -0.00561 2.17053 A20 2.02350 -0.00021 0.00117 0.00031 0.00139 2.02489 A21 2.08320 -0.00037 -0.00418 0.00884 0.00456 2.08777 A22 2.12553 -0.00018 -0.00521 0.02071 0.01550 2.14103 A23 2.12652 0.00007 0.00235 -0.00984 -0.00748 2.11904 A24 2.03113 0.00011 0.00285 -0.01086 -0.00801 2.02311 D1 3.13499 -0.00009 0.00005 0.02760 0.02769 -3.12051 D2 0.00738 -0.00004 -0.00062 -0.00164 -0.00230 0.00508 D3 -0.01605 -0.00002 0.00066 0.03726 0.03796 0.02191 D4 3.13953 0.00002 0.00000 0.00802 0.00797 -3.13568 D5 -1.97614 -0.00002 -0.01179 -0.19250 -0.20433 -2.18047 D6 2.21951 -0.00075 -0.02010 -0.18860 -0.20842 2.01110 D7 0.16819 0.00001 -0.01585 -0.16400 -0.18001 -0.01182 D8 1.15189 -0.00006 -0.01118 -0.16404 -0.17532 0.97657 D9 -0.93564 -0.00080 -0.01949 -0.16015 -0.17941 -1.11505 D10 -2.98697 -0.00003 -0.01524 -0.13555 -0.15100 -3.13796 D11 1.25840 -0.00081 -0.07704 -0.16277 -0.23980 1.01860 D12 -2.89226 -0.00062 -0.07790 -0.14750 -0.22529 -3.11755 D13 -0.87226 -0.00042 -0.08240 -0.13966 -0.22203 -1.09429 D14 -2.92201 -0.00044 -0.06734 -0.18780 -0.25515 3.10602 D15 -0.78949 -0.00024 -0.06819 -0.17253 -0.24064 -1.03013 D16 1.23051 -0.00004 -0.07270 -0.16469 -0.23738 0.99313 D17 -0.89565 -0.00033 -0.07175 -0.18093 -0.25281 -1.14846 D18 1.23687 -0.00014 -0.07261 -0.16567 -0.23830 0.99857 D19 -3.02631 0.00006 -0.07711 -0.15783 -0.23504 3.02183 D20 2.01575 0.00070 0.01760 0.20201 0.21965 2.23540 D21 -1.09746 0.00056 0.01140 0.17958 0.19107 -0.90639 D22 -0.10639 -0.00022 0.01730 0.17853 0.19592 0.08953 D23 3.06359 -0.00036 0.01110 0.15610 0.16734 -3.05226 D24 -2.15003 0.00050 0.02120 0.20063 0.22163 -1.92841 D25 1.01994 0.00036 0.01500 0.17819 0.19304 1.21299 D26 0.01961 0.00008 -0.00183 -0.03579 -0.03766 -0.01804 D27 -3.12644 0.00001 -0.00239 -0.03181 -0.03423 3.12252 D28 3.13192 0.00023 0.00459 -0.01278 -0.00816 3.12375 D29 -0.01413 0.00016 0.00403 -0.00880 -0.00474 -0.01887 Item Value Threshold Converged? Maximum Force 0.004434 0.000450 NO RMS Force 0.000656 0.000300 NO Maximum Displacement 0.594100 0.001800 NO RMS Displacement 0.198812 0.001200 NO Predicted change in Energy=-1.055399D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.421253 -0.899536 0.139328 2 6 0 -1.628694 0.104288 0.551544 3 6 0 -0.731610 0.927895 -0.360588 4 6 0 0.749271 0.958545 0.052917 5 6 0 1.408766 -0.412327 0.129573 6 6 0 2.558823 -0.735901 -0.484741 7 1 0 -3.055694 -1.441002 0.832803 8 1 0 -1.615496 0.381429 1.604149 9 1 0 0.891215 -1.157830 0.728736 10 1 0 3.108387 -0.035238 -1.108254 11 1 0 2.995610 -1.723733 -0.383177 12 1 0 -2.468343 -1.219882 -0.898632 13 1 0 -1.105017 1.955487 -0.345949 14 1 0 -0.823460 0.570353 -1.389614 15 1 0 1.305726 1.590894 -0.644050 16 1 0 0.831817 1.432207 1.036054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343776 0.000000 3 C 2.538566 1.521536 0.000000 4 C 3.675888 2.575481 1.537834 0.000000 5 C 3.860895 3.109841 2.572481 1.523187 0.000000 6 C 5.021692 4.394894 3.689251 2.536671 1.343396 7 H 1.084716 2.122112 3.526645 4.565502 4.635096 8 H 2.106137 1.088559 2.222628 2.886435 3.456962 9 H 3.374398 2.823877 2.858398 2.226191 1.087488 10 H 5.734142 5.021387 4.028921 2.810934 2.136147 11 H 5.504063 5.059599 4.574255 3.525738 2.121502 12 H 1.087290 2.135754 2.814015 4.000504 4.091617 13 H 3.181058 2.122892 1.093432 2.142749 3.485939 14 H 2.655406 2.152606 1.093237 2.169118 2.873399 15 H 4.550417 3.500037 2.161170 1.093285 2.149885 16 H 4.101659 2.837646 2.156210 1.094408 2.134686 6 7 8 9 10 6 C 0.000000 7 H 5.809982 0.000000 8 H 4.799669 2.447529 0.000000 9 H 2.105104 3.958423 3.069083 0.000000 10 H 1.087068 6.613605 5.463132 3.090404 0.000000 11 H 1.084855 6.178740 5.444582 2.446440 1.841051 12 H 5.067341 1.841668 3.091190 3.733472 5.705019 13 H 4.548247 4.090322 2.557564 3.851316 4.721956 14 H 3.736968 3.737320 3.102521 3.227094 3.988147 15 H 2.647566 5.513209 3.879529 3.100298 2.471716 16 H 3.161654 4.838325 2.723272 2.608882 3.454595 11 12 13 14 15 11 H 0.000000 12 H 5.511293 0.000000 13 H 5.509372 3.499584 0.000000 14 H 4.567388 2.480251 1.757017 0.000000 15 H 3.729680 4.712629 2.456313 2.476045 0.000000 16 H 4.081198 4.654852 2.436202 3.060490 1.752862 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 -2.404324 -0.918040 -0.190731 2 6 0 -1.679316 0.070430 0.359745 3 6 0 -0.685616 0.938711 -0.397699 4 6 0 0.732679 0.958520 0.196420 5 6 0 1.392333 -0.410959 0.293805 6 6 0 2.612662 -0.700712 -0.187394 7 1 0 -3.113491 -1.493308 0.394723 8 1 0 -1.798769 0.300225 1.417046 9 1 0 0.812953 -1.185227 0.791257 10 1 0 3.227287 0.030017 -0.706999 11 1 0 3.044155 -1.689815 -0.076038 12 1 0 -2.319846 -1.191828 -1.239590 13 1 0 -1.068946 1.962660 -0.384287 14 1 0 -0.646257 0.627131 -1.444856 15 1 0 1.363915 1.624330 -0.398146 16 1 0 0.688495 1.388108 1.202020 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1019259 1.8185371 1.5793656 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 214.6098174178 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=19758777. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.610089862 A.U. after 14 cycles Convg = 0.3948D-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 0.006745815 0.008053292 0.005785236 2 6 -0.000862382 -0.005751156 -0.013044411 3 6 -0.007575992 -0.005899428 0.005969419 4 6 0.006013128 -0.012005308 0.001525616 5 6 0.007326901 0.007816819 -0.009439869 6 6 -0.010441292 0.000836056 0.005762181 7 1 -0.001013713 -0.000679226 0.001358902 8 1 -0.000539568 0.000090299 0.001967456 9 1 -0.000198189 -0.000985977 0.001061954 10 1 -0.000669399 0.001811499 0.000084112 11 1 0.000396637 -0.001694523 0.000176788 12 1 0.001140632 0.001310023 -0.000796361 13 1 -0.000560794 0.004801855 -0.001423939 14 1 -0.000408267 -0.001521188 -0.001769721 15 1 0.001206192 0.001518382 -0.001203494 16 1 -0.000559708 0.002298582 0.003986130 ------------------------------------------------------------------- Cartesian Forces: Max 0.013044411 RMS 0.004749719 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.012493441 RMS 0.002874211 Search for a local minimum. Step number 16 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 16 15 DE= 8.73D-04 DEPred=-1.06D-03 R=-8.27D-01 Trust test=-8.27D-01 RLast= 9.83D-01 DXMaxT set to 8.40D-01 ITU= -1 0 0 1 0 1 1 0 0 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.71041. Iteration 1 RMS(Cart)= 0.14235163 RMS(Int)= 0.00907806 Iteration 2 RMS(Cart)= 0.01509116 RMS(Int)= 0.00006047 Iteration 3 RMS(Cart)= 0.00011958 RMS(Int)= 0.00002260 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002260 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53937 -0.01249 -0.01247 0.00000 -0.01247 2.52690 R2 2.04982 0.00180 0.00280 0.00000 0.00280 2.05262 R3 2.05468 0.00032 0.00130 0.00000 0.00130 2.05598 R4 2.87529 -0.00770 -0.02108 0.00000 -0.02108 2.85421 R5 2.05708 0.00192 0.00434 0.00000 0.00434 2.06142 R6 2.90608 0.00348 0.00883 0.00000 0.00883 2.91492 R7 2.06629 0.00468 0.00853 0.00000 0.00853 2.07482 R8 2.06592 0.00220 0.00485 0.00000 0.00485 2.07077 R9 2.87841 -0.00867 -0.02482 0.00000 -0.02482 2.85358 R10 2.06601 0.00226 0.00539 0.00000 0.00539 2.07140 R11 2.06813 0.00453 0.00883 0.00000 0.00883 2.07696 R12 2.53865 -0.01216 -0.01213 0.00000 -0.01213 2.52652 R13 2.05505 0.00136 0.00188 0.00000 0.00188 2.05693 R14 2.05426 0.00078 0.00225 0.00000 0.00225 2.05651 R15 2.05008 0.00172 0.00272 0.00000 0.00272 2.05280 A1 2.11970 0.00088 0.00466 0.00000 0.00466 2.12435 A2 2.13943 -0.00237 -0.01151 0.00000 -0.01150 2.12792 A3 2.02406 0.00149 0.00683 0.00000 0.00683 2.03089 A4 2.17512 0.00180 0.00927 0.00000 0.00930 2.18442 A5 2.08744 -0.00160 -0.00713 0.00000 -0.00711 2.08033 A6 2.02052 -0.00020 -0.00212 0.00000 -0.00210 2.01843 A7 2.00132 -0.00266 -0.01654 0.00000 -0.01653 1.98479 A8 1.87479 0.00184 0.01953 0.00000 0.01956 1.89435 A9 1.91527 0.00041 0.00676 0.00000 0.00684 1.92211 A10 1.88233 0.00021 -0.00484 0.00000 -0.00488 1.87746 A11 1.91826 0.00081 -0.00791 0.00000 -0.00790 1.91036 A12 1.86635 -0.00046 0.00438 0.00000 0.00444 1.87079 A13 1.99603 -0.00147 -0.01316 0.00000 -0.01315 1.98287 A14 1.90735 0.00048 -0.00801 0.00000 -0.00799 1.89936 A15 1.89949 -0.00030 -0.00540 0.00000 -0.00543 1.89406 A16 1.90950 -0.00003 0.00366 0.00000 0.00372 1.91323 A17 1.88773 0.00157 0.01977 0.00000 0.01978 1.90752 A18 1.85872 -0.00017 0.00418 0.00000 0.00422 1.86294 A19 2.17053 0.00124 0.00399 0.00000 0.00401 2.17454 A20 2.02489 -0.00032 -0.00099 0.00000 -0.00096 2.02393 A21 2.08777 -0.00091 -0.00324 0.00000 -0.00322 2.08455 A22 2.14103 -0.00220 -0.01101 0.00000 -0.01101 2.13002 A23 2.11904 0.00082 0.00532 0.00000 0.00532 2.12436 A24 2.02311 0.00138 0.00569 0.00000 0.00569 2.02881 D1 -3.12051 0.00002 -0.01967 0.00000 -0.01968 -3.14019 D2 0.00508 0.00013 0.00163 0.00000 0.00164 0.00672 D3 0.02191 -0.00018 -0.02697 0.00000 -0.02698 -0.00506 D4 -3.13568 -0.00007 -0.00567 0.00000 -0.00566 -3.14134 D5 -2.18047 0.00037 0.14516 0.00000 0.14516 -2.03531 D6 2.01110 0.00046 0.14806 0.00000 0.14801 2.15911 D7 -0.01182 -0.00021 0.12788 0.00000 0.12791 0.11609 D8 0.97657 0.00027 0.12455 0.00000 0.12457 1.10114 D9 -1.11505 0.00037 0.12745 0.00000 0.12741 -0.98763 D10 -3.13796 -0.00031 0.10727 0.00000 0.10731 -3.03065 D11 1.01860 0.00040 0.17035 0.00000 0.17035 1.18896 D12 -3.11755 -0.00031 0.16005 0.00000 0.16002 -2.95753 D13 -1.09429 -0.00042 0.15773 0.00000 0.15773 -0.93656 D14 3.10602 0.00120 0.18126 0.00000 0.18126 -2.99590 D15 -1.03013 0.00049 0.17095 0.00000 0.17093 -0.85920 D16 0.99313 0.00038 0.16864 0.00000 0.16864 1.16177 D17 -1.14846 0.00120 0.17960 0.00000 0.17963 -0.96884 D18 0.99857 0.00049 0.16929 0.00000 0.16929 1.16786 D19 3.02183 0.00038 0.16698 0.00000 0.16700 -3.09436 D20 2.23540 -0.00028 -0.15604 0.00000 -0.15605 2.07935 D21 -0.90639 -0.00024 -0.13574 0.00000 -0.13575 -1.04214 D22 0.08953 0.00016 -0.13919 0.00000 -0.13921 -0.04967 D23 -3.05226 0.00020 -0.11888 0.00000 -0.11891 3.11202 D24 -1.92841 -0.00049 -0.15744 0.00000 -0.15741 -2.08582 D25 1.21299 -0.00045 -0.13714 0.00000 -0.13711 1.07588 D26 -0.01804 0.00026 0.02675 0.00000 0.02675 0.00871 D27 3.12252 0.00017 0.02432 0.00000 0.02432 -3.13635 D28 3.12375 0.00022 0.00580 0.00000 0.00580 3.12955 D29 -0.01887 0.00013 0.00336 0.00000 0.00336 -0.01551 Item Value Threshold Converged? Maximum Force 0.012493 0.000450 NO RMS Force 0.002874 0.000300 NO Maximum Displacement 0.431730 0.001800 NO RMS Displacement 0.141749 0.001200 NO Predicted change in Energy=-1.467073D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.351922 -0.913809 0.179863 2 6 0 -1.673736 0.188065 0.517479 3 6 0 -0.705735 0.922587 -0.379575 4 6 0 0.744242 0.930230 0.146581 5 6 0 1.401561 -0.429124 0.127950 6 6 0 2.501877 -0.730695 -0.569089 7 1 0 -3.036766 -1.396973 0.870780 8 1 0 -1.806409 0.609890 1.514688 9 1 0 0.913400 -1.202608 0.718045 10 1 0 3.017370 0.006412 -1.181660 11 1 0 2.933278 -1.727512 -0.552217 12 1 0 -2.253158 -1.371852 -0.802040 13 1 0 -1.032847 1.967190 -0.464970 14 1 0 -0.725948 0.493489 -1.387669 15 1 0 1.334447 1.632705 -0.453171 16 1 0 0.740391 1.317656 1.175105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337179 0.000000 3 C 2.528884 1.510382 0.000000 4 C 3.603862 2.556363 1.542508 0.000000 5 C 3.785003 3.160713 2.554486 1.510052 0.000000 6 C 4.914654 4.411405 3.613590 2.521931 1.336976 7 H 1.086198 2.120146 3.518161 4.498485 4.602964 8 H 2.097856 1.090855 2.213029 2.912071 3.646048 9 H 3.321953 2.944057 2.888395 2.214539 1.088481 10 H 5.615144 4.992649 3.917171 2.790120 2.124996 11 H 5.397350 5.102770 4.505025 3.513373 2.120046 12 H 1.087976 2.123724 2.799545 3.896649 3.887235 13 H 3.233562 2.131016 1.097948 2.146469 3.467018 14 H 2.661097 2.149692 1.095805 2.169360 2.770309 15 H 4.524907 3.475386 2.161487 1.096136 2.143209 16 H 3.941109 2.745260 2.159719 1.099080 2.141242 6 7 8 9 10 6 C 0.000000 7 H 5.761400 0.000000 8 H 4.969973 2.440471 0.000000 9 H 2.098255 3.957894 3.364098 0.000000 10 H 1.088257 6.544812 5.559076 3.081768 0.000000 11 H 1.086295 6.146186 5.674520 2.443152 1.846555 12 H 4.803719 1.847431 3.081253 3.516589 5.460970 13 H 4.447887 4.137332 2.521845 3.903207 4.556595 14 H 3.547894 3.743571 3.099133 3.161999 3.780491 15 H 2.638558 5.480812 3.844945 3.096454 2.451072 16 H 3.215710 4.661410 2.665040 2.567210 3.529637 11 12 13 14 15 11 H 0.000000 12 H 5.204616 0.000000 13 H 5.421124 3.570991 0.000000 14 H 4.361279 2.480893 1.765604 0.000000 15 H 3.722516 4.692546 2.390838 2.533047 0.000000 16 H 4.131034 4.483737 2.501223 3.065487 1.761659 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 -2.324453 -0.970906 -0.138308 2 6 0 -1.726480 0.148575 0.282689 3 6 0 -0.657416 0.900897 -0.473860 4 6 0 0.702214 0.945802 0.253273 5 6 0 1.386138 -0.397668 0.340400 6 6 0 2.581124 -0.676897 -0.190207 7 1 0 -3.089646 -1.466364 0.452308 8 1 0 -2.009466 0.572612 1.247094 9 1 0 0.836525 -1.179253 0.861784 10 1 0 3.161812 0.068845 -0.729627 11 1 0 3.028213 -1.663100 -0.103301 12 1 0 -2.076382 -1.431869 -1.092072 13 1 0 -0.992625 1.936966 -0.614163 14 1 0 -0.523999 0.465905 -1.470741 15 1 0 1.355790 1.658764 -0.262516 16 1 0 0.543018 1.338676 1.267316 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0431999 1.8635447 1.6147077 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 215.5924049208 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=19758770. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611150191 A.U. after 13 cycles Convg = 0.8112D-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 0.001519671 0.003255956 0.001729760 2 6 0.000372174 -0.003117796 -0.004678836 3 6 -0.004594781 -0.001193565 0.002218382 4 6 0.003817370 -0.003527688 0.000433020 5 6 0.002542972 0.003211770 -0.003473275 6 6 -0.003218590 0.000124077 0.002453648 7 1 -0.000352689 -0.000246814 0.000427493 8 1 0.000017709 -0.000052498 0.000715094 9 1 -0.000359106 -0.000803095 0.000602681 10 1 -0.000224627 0.000597060 0.000222952 11 1 0.000098061 -0.000579732 -0.000027028 12 1 0.000383975 0.000423554 -0.000243817 13 1 -0.000657025 0.001217060 -0.000884876 14 1 -0.000346698 -0.000299597 -0.000435557 15 1 0.000876750 0.000162361 -0.000080510 16 1 0.000124834 0.000828948 0.001020871 ------------------------------------------------------------------- Cartesian Forces: Max 0.004678836 RMS 0.001805129 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004169437 RMS 0.001073682 Search for a local minimum. Step number 17 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 14 15 17 ITU= 0 -1 0 0 1 0 1 1 0 0 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00244 0.00311 0.00623 0.01695 0.01721 Eigenvalues --- 0.03109 0.03200 0.03205 0.03233 0.03867 Eigenvalues --- 0.03971 0.05160 0.05383 0.09473 0.10187 Eigenvalues --- 0.12914 0.12966 0.14599 0.15742 0.15997 Eigenvalues --- 0.15998 0.16000 0.16047 0.20957 0.21892 Eigenvalues --- 0.22009 0.22792 0.28319 0.31311 0.33032 Eigenvalues --- 0.35350 0.35582 0.35615 0.35643 0.36503 Eigenvalues --- 0.36661 0.36694 0.36811 0.36979 0.37820 Eigenvalues --- 0.62992 0.68786 RFO step: Lambda=-3.48560410D-04 EMin= 2.44414598D-03 Quartic linear search produced a step of 0.00981. Iteration 1 RMS(Cart)= 0.03426569 RMS(Int)= 0.00061571 Iteration 2 RMS(Cart)= 0.00079703 RMS(Int)= 0.00000608 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000608 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52690 -0.00410 0.00005 -0.00627 -0.00622 2.52069 R2 2.05262 0.00060 -0.00001 0.00142 0.00141 2.05403 R3 2.05598 0.00008 -0.00001 0.00069 0.00068 2.05666 R4 2.85421 -0.00259 0.00008 -0.01039 -0.01031 2.84390 R5 2.06142 0.00063 -0.00002 0.00279 0.00277 2.06419 R6 2.91492 0.00384 -0.00004 0.01648 0.01645 2.93136 R7 2.07482 0.00142 -0.00003 0.00459 0.00455 2.07937 R8 2.07077 0.00053 -0.00002 0.00216 0.00214 2.07291 R9 2.85358 -0.00280 0.00010 -0.01065 -0.01055 2.84303 R10 2.07140 0.00062 -0.00002 0.00237 0.00234 2.07374 R11 2.07696 0.00125 -0.00004 0.00427 0.00423 2.08119 R12 2.52652 -0.00417 0.00005 -0.00634 -0.00630 2.52022 R13 2.05693 0.00106 -0.00001 0.00378 0.00377 2.06070 R14 2.05651 0.00017 -0.00001 0.00092 0.00092 2.05742 R15 2.05280 0.00057 -0.00001 0.00138 0.00137 2.05417 A1 2.12435 0.00035 -0.00002 0.00276 0.00274 2.12709 A2 2.12792 -0.00081 0.00005 -0.00582 -0.00578 2.12214 A3 2.03089 0.00046 -0.00003 0.00307 0.00304 2.03393 A4 2.18442 0.00081 -0.00004 0.00538 0.00535 2.18976 A5 2.08033 -0.00060 0.00003 -0.00484 -0.00481 2.07552 A6 2.01843 -0.00022 0.00001 -0.00055 -0.00054 2.01789 A7 1.98479 -0.00087 0.00007 -0.00233 -0.00229 1.98250 A8 1.89435 0.00055 -0.00008 0.00886 0.00878 1.90313 A9 1.92211 -0.00025 -0.00003 -0.00513 -0.00517 1.91694 A10 1.87746 0.00049 0.00002 0.00498 0.00498 1.88244 A11 1.91036 0.00051 0.00003 -0.00157 -0.00156 1.90881 A12 1.87079 -0.00039 -0.00002 -0.00462 -0.00462 1.86617 A13 1.98287 -0.00067 0.00005 -0.00120 -0.00115 1.98173 A14 1.89936 0.00084 0.00003 0.00532 0.00536 1.90471 A15 1.89406 -0.00001 0.00002 -0.00339 -0.00336 1.89069 A16 1.91323 -0.00019 -0.00001 0.00069 0.00067 1.91389 A17 1.90752 0.00033 -0.00008 0.00229 0.00221 1.90973 A18 1.86294 -0.00029 -0.00002 -0.00396 -0.00397 1.85897 A19 2.17454 0.00075 -0.00002 0.00502 0.00500 2.17954 A20 2.02393 -0.00027 0.00000 -0.00072 -0.00072 2.02321 A21 2.08455 -0.00048 0.00001 -0.00417 -0.00417 2.08038 A22 2.13002 -0.00079 0.00004 -0.00578 -0.00574 2.12428 A23 2.12436 0.00030 -0.00002 0.00261 0.00259 2.12695 A24 2.02881 0.00049 -0.00002 0.00317 0.00314 2.03195 D1 -3.14019 -0.00005 0.00008 0.00040 0.00048 -3.13971 D2 0.00672 0.00001 -0.00001 0.00088 0.00087 0.00759 D3 -0.00506 -0.00006 0.00011 0.00041 0.00052 -0.00454 D4 -3.14134 0.00000 0.00002 0.00089 0.00091 -3.14043 D5 -2.03531 0.00009 -0.00058 -0.03747 -0.03805 -2.07336 D6 2.15911 -0.00036 -0.00059 -0.04845 -0.04906 2.11005 D7 0.11609 -0.00007 -0.00051 -0.04516 -0.04566 0.07043 D8 1.10114 0.00003 -0.00050 -0.03795 -0.03845 1.06269 D9 -0.98763 -0.00042 -0.00051 -0.04893 -0.04945 -1.03708 D10 -3.03065 -0.00013 -0.00043 -0.04563 -0.04605 -3.07670 D11 1.18896 -0.00044 -0.00068 -0.02926 -0.02994 1.15902 D12 -2.95753 -0.00052 -0.00064 -0.02528 -0.02592 -2.98345 D13 -0.93656 -0.00042 -0.00063 -0.02895 -0.02958 -0.96615 D14 -2.99590 0.00004 -0.00072 -0.01612 -0.01684 -3.01275 D15 -0.85920 -0.00003 -0.00068 -0.01214 -0.01282 -0.87202 D16 1.16177 0.00007 -0.00067 -0.01581 -0.01649 1.14528 D17 -0.96884 0.00012 -0.00072 -0.01968 -0.02040 -0.98924 D18 1.16786 0.00004 -0.00068 -0.01570 -0.01638 1.15148 D19 -3.09436 0.00015 -0.00067 -0.01937 -0.02005 -3.11440 D20 2.07935 0.00040 0.00062 0.04741 0.04804 2.12739 D21 -1.04214 0.00031 0.00054 0.03978 0.04032 -1.00182 D22 -0.04967 -0.00009 0.00056 0.04085 0.04141 -0.00826 D23 3.11202 -0.00017 0.00048 0.03322 0.03369 -3.13747 D24 -2.08582 0.00017 0.00063 0.04392 0.04455 -2.04127 D25 1.07588 0.00009 0.00055 0.03628 0.03683 1.11271 D26 0.00871 0.00013 -0.00011 -0.00111 -0.00122 0.00750 D27 -3.13635 0.00005 -0.00010 -0.00263 -0.00272 -3.13907 D28 3.12955 0.00022 -0.00002 0.00681 0.00678 3.13633 D29 -0.01551 0.00014 -0.00001 0.00529 0.00527 -0.01024 Item Value Threshold Converged? Maximum Force 0.004169 0.000450 NO RMS Force 0.001074 0.000300 NO Maximum Displacement 0.107788 0.001800 NO RMS Displacement 0.034304 0.001200 NO Predicted change in Energy=-1.789679D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.366088 -0.907970 0.177059 2 6 0 -1.659431 0.169505 0.521944 3 6 0 -0.717548 0.921245 -0.379472 4 6 0 0.748680 0.933887 0.126761 5 6 0 1.399144 -0.422670 0.118204 6 6 0 2.514052 -0.729660 -0.546135 7 1 0 -3.032416 -1.405540 0.876974 8 1 0 -1.749370 0.556741 1.539354 9 1 0 0.894799 -1.196815 0.697407 10 1 0 3.047858 0.009749 -1.140848 11 1 0 2.941104 -1.728932 -0.519701 12 1 0 -2.308767 -1.330888 -0.824108 13 1 0 -1.055325 1.965292 -0.461062 14 1 0 -0.749883 0.495292 -1.389811 15 1 0 1.335354 1.628487 -0.487713 16 1 0 0.757885 1.337928 1.151249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333890 0.000000 3 C 2.524567 1.504928 0.000000 4 C 3.618943 2.557234 1.551211 0.000000 5 C 3.796835 3.141426 2.556203 1.504468 0.000000 6 C 4.936656 4.400824 3.632699 2.517284 1.333645 7 H 1.086945 2.119410 3.514427 4.509149 4.602227 8 H 2.093219 1.092320 2.208939 2.894462 3.590551 9 H 3.314752 2.902018 2.871500 2.210628 1.090477 10 H 5.647114 4.994894 3.948265 2.783359 2.119069 11 H 5.415324 5.084683 4.519826 3.509307 2.119170 12 H 1.088338 2.117704 2.793168 3.921905 3.932101 13 H 3.221945 2.134501 1.100356 2.159576 3.473087 14 H 2.652611 2.142014 1.096936 2.176706 2.781202 15 H 4.536101 3.480916 2.174008 1.097377 2.139732 16 H 3.968918 2.757653 2.166478 1.101321 2.139650 6 7 8 9 10 6 C 0.000000 7 H 5.765879 0.000000 8 H 4.917404 2.436288 0.000000 9 H 2.094424 3.936855 3.282601 0.000000 10 H 1.088741 6.560822 5.522326 3.077440 0.000000 11 H 1.087022 6.143144 5.609327 2.439643 1.849387 12 H 4.868093 1.850114 3.076039 3.549059 5.530919 13 H 4.473305 4.130585 2.543104 3.891524 4.595908 14 H 3.586861 3.736500 3.095603 3.150347 3.836740 15 H 2.636968 5.490456 3.843587 3.095308 2.445316 16 H 3.200024 4.687026 2.654657 2.578690 3.501678 11 12 13 14 15 11 H 0.000000 12 H 5.273732 0.000000 13 H 5.442625 3.545098 0.000000 14 H 4.396322 2.466794 1.765437 0.000000 15 H 3.721790 4.706451 2.414435 2.538922 0.000000 16 H 4.118755 4.519841 2.506165 3.072521 1.761843 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 -2.342625 -0.954895 -0.144641 2 6 0 -1.711128 0.133065 0.299000 3 6 0 -0.668264 0.907956 -0.460465 4 6 0 0.713434 0.944168 0.243703 5 6 0 1.384650 -0.400124 0.319691 6 6 0 2.586323 -0.682157 -0.185331 7 1 0 -3.089642 -1.469262 0.454393 8 1 0 -1.948175 0.511814 1.295756 9 1 0 0.819999 -1.187236 0.820454 10 1 0 3.182954 0.070869 -0.697522 11 1 0 3.024647 -1.673568 -0.104137 12 1 0 -2.139440 -1.370026 -1.129964 13 1 0 -1.011421 1.946140 -0.583759 14 1 0 -0.552533 0.488204 -1.467283 15 1 0 1.366004 1.653497 -0.280930 16 1 0 0.573262 1.341492 1.261245 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0966957 1.8563745 1.6099226 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 215.6339414098 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=19758770. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611325695 A.U. after 11 cycles Convg = 0.4580D-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 -0.000008702 0.000071391 -0.000053453 2 6 0.000120275 0.000003345 0.000201241 3 6 0.000266068 -0.000075104 -0.000148163 4 6 -0.000284371 0.000092628 0.000161754 5 6 -0.000013906 -0.000034526 -0.000130445 6 6 0.000056702 0.000011537 0.000031845 7 1 0.000020253 0.000037140 -0.000024701 8 1 0.000075246 -0.000036485 0.000002846 9 1 -0.000084779 0.000103133 -0.000060433 10 1 -0.000025952 -0.000045171 -0.000027858 11 1 -0.000032265 0.000035243 0.000003507 12 1 0.000016189 -0.000027347 0.000043025 13 1 0.000099176 -0.000142088 0.000071884 14 1 0.000061008 0.000078121 -0.000064347 15 1 -0.000156019 -0.000145892 0.000027280 16 1 -0.000108923 0.000074073 -0.000033981 ------------------------------------------------------------------- Cartesian Forces: Max 0.000284371 RMS 0.000097181 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000617007 RMS 0.000119874 Search for a local minimum. Step number 18 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 14 16 15 17 18 DE= -1.76D-04 DEPred=-1.79D-04 R= 9.81D-01 SS= 1.41D+00 RLast= 1.66D-01 DXNew= 1.4128D+00 4.9748D-01 Trust test= 9.81D-01 RLast= 1.66D-01 DXMaxT set to 8.40D-01 ITU= 1 0 -1 0 0 1 0 1 1 0 0 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00315 0.00622 0.01694 0.01718 Eigenvalues --- 0.03118 0.03200 0.03204 0.03235 0.03910 Eigenvalues --- 0.04031 0.05171 0.05375 0.09466 0.10158 Eigenvalues --- 0.12865 0.12942 0.14629 0.15794 0.15991 Eigenvalues --- 0.15999 0.16002 0.16035 0.20552 0.21820 Eigenvalues --- 0.21998 0.22675 0.28809 0.31304 0.33340 Eigenvalues --- 0.35350 0.35583 0.35609 0.35973 0.36510 Eigenvalues --- 0.36662 0.36686 0.36811 0.37178 0.37814 Eigenvalues --- 0.62996 0.68343 RFO step: Lambda=-5.89312467D-06 EMin= 2.37120021D-03 Quartic linear search produced a step of -0.00051. Iteration 1 RMS(Cart)= 0.00554905 RMS(Int)= 0.00001623 Iteration 2 RMS(Cart)= 0.00002339 RMS(Int)= 0.00000032 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52069 -0.00007 0.00000 -0.00013 -0.00013 2.52056 R2 2.05403 -0.00005 0.00000 -0.00008 -0.00009 2.05394 R3 2.05666 -0.00003 0.00000 -0.00009 -0.00009 2.05657 R4 2.84390 -0.00007 0.00001 -0.00015 -0.00015 2.84375 R5 2.06419 -0.00002 0.00000 -0.00007 -0.00007 2.06412 R6 2.93136 -0.00062 -0.00001 -0.00186 -0.00187 2.92950 R7 2.07937 -0.00017 0.00000 -0.00035 -0.00035 2.07902 R8 2.07291 0.00003 0.00000 0.00012 0.00012 2.07303 R9 2.84303 -0.00010 0.00001 -0.00024 -0.00024 2.84280 R10 2.07374 -0.00019 0.00000 -0.00053 -0.00053 2.07321 R11 2.08119 -0.00001 0.00000 0.00013 0.00013 2.08132 R12 2.52022 -0.00001 0.00000 -0.00003 -0.00002 2.52020 R13 2.06070 -0.00007 0.00000 -0.00023 -0.00023 2.06047 R14 2.05742 -0.00003 0.00000 -0.00009 -0.00010 2.05733 R15 2.05417 -0.00004 0.00000 -0.00008 -0.00008 2.05409 A1 2.12709 -0.00003 0.00000 -0.00020 -0.00020 2.12689 A2 2.12214 0.00003 0.00000 0.00020 0.00020 2.12235 A3 2.03393 -0.00001 0.00000 0.00000 0.00000 2.03393 A4 2.18976 -0.00003 0.00000 -0.00014 -0.00014 2.18962 A5 2.07552 0.00004 0.00000 0.00008 0.00008 2.07560 A6 2.01789 -0.00001 0.00000 0.00006 0.00006 2.01795 A7 1.98250 -0.00041 0.00000 -0.00124 -0.00124 1.98126 A8 1.90313 0.00013 0.00000 -0.00057 -0.00058 1.90255 A9 1.91694 0.00021 0.00000 0.00132 0.00133 1.91826 A10 1.88244 0.00003 0.00000 -0.00065 -0.00065 1.88178 A11 1.90881 0.00011 0.00000 0.00127 0.00127 1.91008 A12 1.86617 -0.00005 0.00000 -0.00012 -0.00012 1.86605 A13 1.98173 -0.00027 0.00000 -0.00064 -0.00064 1.98109 A14 1.90471 0.00004 0.00000 -0.00029 -0.00029 1.90442 A15 1.89069 -0.00003 0.00000 0.00003 0.00003 1.89073 A16 1.91389 0.00009 0.00000 -0.00046 -0.00046 1.91344 A17 1.90973 0.00018 0.00000 0.00119 0.00119 1.91091 A18 1.85897 0.00000 0.00000 0.00022 0.00023 1.85920 A19 2.17954 0.00014 0.00000 0.00070 0.00069 2.18023 A20 2.02321 -0.00019 0.00000 -0.00097 -0.00097 2.02223 A21 2.08038 0.00005 0.00000 0.00027 0.00027 2.08065 A22 2.12428 0.00004 0.00000 0.00025 0.00025 2.12453 A23 2.12695 -0.00004 0.00000 -0.00028 -0.00028 2.12667 A24 2.03195 0.00000 0.00000 0.00004 0.00004 2.03199 D1 -3.13971 0.00001 0.00000 0.00087 0.00087 -3.13884 D2 0.00759 0.00002 0.00000 0.00041 0.00041 0.00800 D3 -0.00454 0.00003 0.00000 0.00175 0.00175 -0.00279 D4 -3.14043 0.00004 0.00000 0.00129 0.00129 -3.13914 D5 -2.07336 -0.00007 0.00002 -0.00964 -0.00962 -2.08298 D6 2.11005 0.00007 0.00002 -0.00760 -0.00757 2.10248 D7 0.07043 -0.00006 0.00002 -0.00787 -0.00785 0.06258 D8 1.06269 -0.00008 0.00002 -0.00919 -0.00917 1.05352 D9 -1.03708 0.00006 0.00003 -0.00715 -0.00713 -1.04421 D10 -3.07670 -0.00007 0.00002 -0.00743 -0.00740 -3.08411 D11 1.15902 0.00006 0.00002 -0.00155 -0.00153 1.15748 D12 -2.98345 0.00002 0.00001 -0.00279 -0.00278 -2.98623 D13 -0.96615 0.00002 0.00002 -0.00266 -0.00265 -0.96879 D14 -3.01275 -0.00002 0.00001 -0.00352 -0.00351 -3.01625 D15 -0.87202 -0.00006 0.00001 -0.00476 -0.00475 -0.87678 D16 1.14528 -0.00006 0.00001 -0.00463 -0.00462 1.14066 D17 -0.98924 0.00000 0.00001 -0.00334 -0.00333 -0.99258 D18 1.15148 -0.00004 0.00001 -0.00459 -0.00458 1.14690 D19 -3.11440 -0.00004 0.00001 -0.00446 -0.00445 -3.11885 D20 2.12739 0.00001 -0.00002 0.00562 0.00560 2.13299 D21 -1.00182 0.00003 -0.00002 0.00612 0.00610 -0.99572 D22 -0.00826 0.00008 -0.00002 0.00678 0.00676 -0.00150 D23 -3.13747 0.00010 -0.00002 0.00728 0.00726 -3.13021 D24 -2.04127 -0.00008 -0.00002 0.00609 0.00607 -2.03520 D25 1.11271 -0.00006 -0.00002 0.00658 0.00656 1.11927 D26 0.00750 -0.00003 0.00000 -0.00144 -0.00144 0.00606 D27 -3.13907 0.00001 0.00000 0.00004 0.00004 -3.13903 D28 3.13633 -0.00005 0.00000 -0.00196 -0.00196 3.13437 D29 -0.01024 -0.00001 0.00000 -0.00048 -0.00048 -0.01072 Item Value Threshold Converged? Maximum Force 0.000617 0.000450 NO RMS Force 0.000120 0.000300 YES Maximum Displacement 0.020805 0.001800 NO RMS Displacement 0.005551 0.001200 NO Predicted change in Energy=-2.945307D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.369107 -0.906481 0.176681 2 6 0 -1.656266 0.166347 0.523061 3 6 0 -0.717651 0.919653 -0.380323 4 6 0 0.748031 0.934445 0.124404 5 6 0 1.398884 -0.421795 0.117138 6 6 0 2.516570 -0.728626 -0.542566 7 1 0 -3.033173 -1.405000 0.877999 8 1 0 -1.738361 0.548354 1.543069 9 1 0 0.891420 -1.196031 0.693256 10 1 0 3.052568 0.010486 -1.135581 11 1 0 2.942988 -1.728084 -0.514790 12 1 0 -2.318849 -1.324928 -0.826688 13 1 0 -1.056957 1.963186 -0.459586 14 1 0 -0.751349 0.495369 -1.391387 15 1 0 1.333451 1.627538 -0.492464 16 1 0 0.757848 1.341217 1.147878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333822 0.000000 3 C 2.524347 1.504849 0.000000 4 C 3.620538 2.555299 1.550223 0.000000 5 C 3.799503 3.137615 2.554735 1.504344 0.000000 6 C 4.941537 4.398761 3.633639 2.517614 1.333633 7 H 1.086900 2.119194 3.514118 4.509813 4.603121 8 H 2.093180 1.092284 2.208879 2.888567 3.580052 9 H 3.313869 2.894088 2.866671 2.209770 1.090354 10 H 5.653090 4.994848 3.951146 2.784269 2.119161 11 H 5.419550 5.081254 4.519831 3.509340 2.118958 12 H 1.088289 2.117720 2.793066 3.926206 3.940557 13 H 3.218938 2.133869 1.100169 2.158086 3.471585 14 H 2.653519 2.142952 1.096998 2.176822 2.782146 15 H 4.536292 3.479192 2.172716 1.097096 2.139080 16 H 3.971551 2.756567 2.165690 1.101390 2.140459 6 7 8 9 10 6 C 0.000000 7 H 5.768460 0.000000 8 H 4.907645 2.436072 0.000000 9 H 2.094477 3.934492 3.268151 0.000000 10 H 1.088691 6.564629 5.515203 3.077480 0.000000 11 H 1.086978 6.144815 5.597498 2.439546 1.849328 12 H 4.880325 1.850035 3.076020 3.554247 5.543543 13 H 4.474688 4.127862 2.544933 3.886627 4.599805 14 H 3.591372 3.737411 3.096455 3.147262 3.843219 15 H 2.637004 5.490160 3.839799 3.094166 2.446185 16 H 3.199211 4.688964 2.648748 2.581114 3.500110 11 12 13 14 15 11 H 0.000000 12 H 5.286468 0.000000 13 H 5.443169 3.541020 0.000000 14 H 4.400033 2.467675 1.765259 0.000000 15 H 3.721735 4.708296 2.414082 2.536979 0.000000 16 H 4.118241 4.524743 2.502859 3.072622 1.761823 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 -2.346538 -0.951436 -0.145756 2 6 0 -1.707989 0.130708 0.301793 3 6 0 -0.668034 0.907771 -0.459284 4 6 0 0.713751 0.943861 0.242543 5 6 0 1.384254 -0.400733 0.316991 6 6 0 2.587526 -0.682529 -0.184312 7 1 0 -3.091489 -1.467289 0.454490 8 1 0 -1.936646 0.502686 1.303008 9 1 0 0.816687 -1.188477 0.813174 10 1 0 3.186323 0.070737 -0.693508 11 1 0 3.024383 -1.674608 -0.103963 12 1 0 -2.151028 -1.360540 -1.135090 13 1 0 -1.012349 1.945863 -0.578374 14 1 0 -0.554501 0.491432 -1.467836 15 1 0 1.365619 1.652176 -0.283743 16 1 0 0.575183 1.342170 1.259995 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1101571 1.8551680 1.6095653 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 215.6627618400 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=19758770. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611329014 A.U. after 10 cycles Convg = 0.4105D-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 -0.000009758 -0.000015176 0.000020656 2 6 0.000000481 -0.000055007 0.000015812 3 6 0.000020252 0.000024150 0.000001888 4 6 0.000014042 0.000046951 -0.000002453 5 6 0.000027435 -0.000037914 -0.000031107 6 6 -0.000038595 -0.000011575 -0.000013448 7 1 -0.000000318 0.000002799 -0.000010867 8 1 0.000043460 0.000020761 0.000000375 9 1 -0.000026506 -0.000007144 0.000028495 10 1 0.000015322 0.000002483 0.000009866 11 1 -0.000012835 0.000010862 -0.000008101 12 1 -0.000002746 -0.000006434 0.000004360 13 1 0.000011844 -0.000001194 0.000000030 14 1 0.000037223 0.000013297 0.000029220 15 1 -0.000008780 0.000034850 0.000006074 16 1 -0.000070520 -0.000021712 -0.000050798 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070520 RMS 0.000024610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000116542 RMS 0.000034828 Search for a local minimum. Step number 19 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 14 16 15 17 18 19 DE= -3.32D-06 DEPred=-2.95D-06 R= 1.13D+00 SS= 1.41D+00 RLast= 2.83D-02 DXNew= 1.4128D+00 8.4791D-02 Trust test= 1.13D+00 RLast= 2.83D-02 DXMaxT set to 8.40D-01 ITU= 1 1 0 -1 0 0 1 0 1 1 0 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00249 0.00323 0.00610 0.01694 0.01708 Eigenvalues --- 0.03135 0.03188 0.03205 0.03259 0.03929 Eigenvalues --- 0.04274 0.05130 0.05377 0.09432 0.10041 Eigenvalues --- 0.12654 0.12958 0.14381 0.15763 0.15997 Eigenvalues --- 0.15998 0.16018 0.16098 0.19577 0.21918 Eigenvalues --- 0.22029 0.22606 0.27519 0.31301 0.31809 Eigenvalues --- 0.35340 0.35517 0.35598 0.35988 0.36539 Eigenvalues --- 0.36662 0.36711 0.36815 0.36874 0.37899 Eigenvalues --- 0.63078 0.68350 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 RFO step: Lambda=-1.97563381D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.09149 -0.09149 Iteration 1 RMS(Cart)= 0.00102217 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52056 0.00002 -0.00001 0.00001 0.00000 2.52056 R2 2.05394 -0.00001 -0.00001 -0.00002 -0.00003 2.05392 R3 2.05657 0.00000 -0.00001 -0.00001 -0.00002 2.05655 R4 2.84375 0.00002 -0.00001 0.00007 0.00005 2.84381 R5 2.06412 0.00000 -0.00001 -0.00001 -0.00002 2.06410 R6 2.92950 -0.00011 -0.00017 -0.00008 -0.00025 2.92925 R7 2.07902 0.00000 -0.00003 -0.00005 -0.00008 2.07894 R8 2.07303 -0.00003 0.00001 -0.00012 -0.00011 2.07291 R9 2.84280 0.00003 -0.00002 0.00009 0.00007 2.84287 R10 2.07321 0.00001 -0.00005 0.00001 -0.00004 2.07317 R11 2.08132 -0.00006 0.00001 -0.00020 -0.00018 2.08114 R12 2.52020 -0.00003 0.00000 -0.00007 -0.00007 2.52013 R13 2.06047 0.00003 -0.00002 0.00010 0.00008 2.06055 R14 2.05733 0.00000 -0.00001 -0.00001 -0.00001 2.05731 R15 2.05409 -0.00001 -0.00001 -0.00004 -0.00004 2.05405 A1 2.12689 0.00001 -0.00002 0.00004 0.00003 2.12692 A2 2.12235 0.00000 0.00002 0.00002 0.00004 2.12239 A3 2.03393 -0.00001 0.00000 -0.00007 -0.00007 2.03386 A4 2.18962 0.00005 -0.00001 0.00027 0.00025 2.18988 A5 2.07560 0.00002 0.00001 0.00020 0.00021 2.07581 A6 2.01795 -0.00007 0.00001 -0.00047 -0.00046 2.01749 A7 1.98126 -0.00011 -0.00011 -0.00050 -0.00061 1.98065 A8 1.90255 0.00004 -0.00005 0.00022 0.00017 1.90272 A9 1.91826 0.00006 0.00012 0.00014 0.00027 1.91853 A10 1.88178 0.00002 -0.00006 0.00021 0.00015 1.88193 A11 1.91008 0.00000 0.00012 -0.00012 0.00000 1.91008 A12 1.86605 -0.00001 -0.00001 0.00008 0.00007 1.86612 A13 1.98109 -0.00012 -0.00006 -0.00054 -0.00060 1.98049 A14 1.90442 0.00004 -0.00003 0.00050 0.00048 1.90490 A15 1.89073 -0.00003 0.00000 -0.00067 -0.00067 1.89006 A16 1.91344 0.00006 -0.00004 0.00060 0.00056 1.91400 A17 1.91091 0.00006 0.00011 0.00001 0.00012 1.91103 A18 1.85920 -0.00001 0.00002 0.00013 0.00015 1.85934 A19 2.18023 0.00003 0.00006 0.00020 0.00026 2.18049 A20 2.02223 -0.00004 -0.00009 -0.00028 -0.00037 2.02186 A21 2.08065 0.00001 0.00003 0.00008 0.00011 2.08076 A22 2.12453 0.00001 0.00002 0.00008 0.00010 2.12463 A23 2.12667 -0.00001 -0.00003 -0.00006 -0.00009 2.12658 A24 2.03199 0.00000 0.00000 -0.00001 -0.00001 2.03198 D1 -3.13884 0.00000 0.00008 -0.00012 -0.00005 -3.13889 D2 0.00800 0.00001 0.00004 0.00024 0.00027 0.00828 D3 -0.00279 0.00000 0.00016 -0.00024 -0.00008 -0.00287 D4 -3.13914 0.00001 0.00012 0.00012 0.00024 -3.13889 D5 -2.08298 0.00001 -0.00088 -0.00003 -0.00091 -2.08389 D6 2.10248 0.00002 -0.00069 -0.00013 -0.00082 2.10166 D7 0.06258 -0.00003 -0.00072 -0.00044 -0.00115 0.06143 D8 1.05352 0.00000 -0.00084 -0.00038 -0.00122 1.05229 D9 -1.04421 0.00001 -0.00065 -0.00047 -0.00113 -1.04534 D10 -3.08411 -0.00003 -0.00068 -0.00079 -0.00146 -3.08557 D11 1.15748 -0.00002 -0.00014 -0.00002 -0.00016 1.15732 D12 -2.98623 0.00001 -0.00025 0.00075 0.00050 -2.98573 D13 -0.96879 0.00000 -0.00024 0.00080 0.00056 -0.96823 D14 -3.01625 -0.00002 -0.00032 0.00008 -0.00024 -3.01649 D15 -0.87678 0.00001 -0.00044 0.00086 0.00042 -0.87635 D16 1.14066 0.00000 -0.00042 0.00091 0.00049 1.14114 D17 -0.99258 -0.00001 -0.00030 0.00023 -0.00007 -0.99265 D18 1.14690 0.00001 -0.00042 0.00101 0.00059 1.14749 D19 -3.11885 0.00001 -0.00041 0.00106 0.00065 -3.11820 D20 2.13299 0.00002 0.00051 -0.00047 0.00005 2.13303 D21 -0.99572 0.00003 0.00056 -0.00009 0.00046 -0.99526 D22 -0.00150 0.00001 0.00062 -0.00118 -0.00057 -0.00207 D23 -3.13021 0.00002 0.00066 -0.00081 -0.00015 -3.13036 D24 -2.03520 -0.00005 0.00056 -0.00169 -0.00113 -2.03634 D25 1.11927 -0.00005 0.00060 -0.00132 -0.00072 1.11856 D26 0.00606 0.00002 -0.00013 0.00097 0.00084 0.00689 D27 -3.13903 0.00001 0.00000 0.00055 0.00056 -3.13848 D28 3.13437 0.00001 -0.00018 0.00058 0.00040 3.13477 D29 -0.01072 0.00000 -0.00004 0.00017 0.00012 -0.01060 Item Value Threshold Converged? Maximum Force 0.000117 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.003993 0.001800 NO RMS Displacement 0.001022 0.001200 YES Predicted change in Energy=-2.848832D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.368577 -0.906724 0.176826 2 6 0 -1.655427 0.165995 0.522910 3 6 0 -0.717501 0.919827 -0.380798 4 6 0 0.747927 0.935042 0.124251 5 6 0 1.398374 -0.421434 0.116982 6 6 0 2.516041 -0.728870 -0.542393 7 1 0 -3.031997 -1.405492 0.878556 8 1 0 -1.736248 0.547671 1.543134 9 1 0 0.890029 -1.195432 0.692722 10 1 0 3.053071 0.010048 -1.134701 11 1 0 2.941571 -1.728687 -0.514812 12 1 0 -2.319284 -1.324852 -0.826713 13 1 0 -1.057257 1.963168 -0.460080 14 1 0 -0.750826 0.495510 -1.391797 15 1 0 1.333588 1.628598 -0.491828 16 1 0 0.756562 1.341282 1.147843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333823 0.000000 3 C 2.524537 1.504877 0.000000 4 C 3.620422 2.554695 1.550091 0.000000 5 C 3.798552 3.136167 2.554152 1.504381 0.000000 6 C 4.940486 4.397363 3.633196 2.517786 1.333594 7 H 1.086885 2.119198 3.514253 4.509423 4.601798 8 H 2.093299 1.092276 2.208588 2.886938 3.577559 9 H 3.311799 2.891655 2.865470 2.209586 1.090395 10 H 5.652861 4.994191 3.951365 2.784648 2.119178 11 H 5.417716 5.079279 4.519004 3.509406 2.118852 12 H 1.088279 2.117738 2.793410 3.926734 3.940521 13 H 3.218926 2.133988 1.100127 2.158049 3.471232 14 H 2.654045 2.143125 1.096939 2.176660 2.781414 15 H 4.536627 3.478953 2.172936 1.097075 2.139505 16 H 3.970251 2.754910 2.165000 1.101293 2.140505 6 7 8 9 10 6 C 0.000000 7 H 5.766944 0.000000 8 H 4.905196 2.436282 0.000000 9 H 2.094541 3.932041 3.264803 0.000000 10 H 1.088683 6.563917 5.513386 3.077565 0.000000 11 H 1.086955 6.142429 5.594545 2.439533 1.849296 12 H 4.880206 1.849974 3.076110 3.553185 5.544278 13 H 4.474629 4.127881 2.545099 3.885567 4.600499 14 H 3.590685 3.737920 3.096385 3.145935 3.843359 15 H 2.637880 5.490172 3.838407 3.094357 2.447369 16 H 3.199718 4.687265 2.645785 2.580671 3.500878 11 12 13 14 15 11 H 0.000000 12 H 5.285543 0.000000 13 H 5.442740 3.540933 0.000000 14 H 4.398858 2.468420 1.765224 0.000000 15 H 3.722567 4.709405 2.414350 2.537443 0.000000 16 H 4.118664 4.524154 2.502419 3.072022 1.761825 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 -2.346183 -0.951417 -0.145658 2 6 0 -1.707167 0.130480 0.301825 3 6 0 -0.667767 0.908070 -0.459526 4 6 0 0.713712 0.944304 0.242605 5 6 0 1.383667 -0.400621 0.316773 6 6 0 2.586859 -0.683076 -0.184248 7 1 0 -3.090609 -1.467527 0.454991 8 1 0 -1.934553 0.502005 1.303490 9 1 0 0.815183 -1.188158 0.812325 10 1 0 3.186672 0.070026 -0.692473 11 1 0 3.022757 -1.675590 -0.104379 12 1 0 -2.151650 -1.360074 -1.135359 13 1 0 -1.012405 1.946021 -0.578528 14 1 0 -0.553912 0.491860 -1.468031 15 1 0 1.365786 1.653094 -0.282741 16 1 0 0.574004 1.341905 1.260073 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1072759 1.8561294 1.6101510 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 215.6793836376 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=19758770. SCF Done: E(RB3LYP) = -234.611329323 A.U. after 7 cycles Convg = 0.7860D-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 -0.000002916 0.000001325 0.000017258 2 6 -0.000003341 -0.000024264 -0.000010225 3 6 0.000001204 -0.000007169 -0.000015269 4 6 0.000010217 -0.000009527 0.000024391 5 6 -0.000006915 -0.000002524 -0.000002299 6 6 -0.000003722 -0.000004376 -0.000009034 7 1 -0.000001827 0.000000021 0.000002036 8 1 0.000006962 0.000008218 0.000013117 9 1 -0.000000662 -0.000001098 0.000000500 10 1 0.000002517 0.000004568 -0.000007304 11 1 0.000002177 -0.000001386 -0.000003731 12 1 0.000000468 -0.000001388 -0.000004198 13 1 -0.000007317 0.000020152 0.000004947 14 1 0.000007677 -0.000002076 -0.000005436 15 1 0.000000443 0.000014197 -0.000013848 16 1 -0.000004964 0.000005328 0.000009094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024391 RMS 0.000008883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000020858 RMS 0.000007080 Search for a local minimum. Step number 20 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 14 16 15 17 18 19 20 DE= -3.09D-07 DEPred=-2.85D-07 R= 1.08D+00 Trust test= 1.08D+00 RLast= 3.98D-03 DXMaxT set to 8.40D-01 ITU= 0 1 1 0 -1 0 0 1 0 1 1 0 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00250 0.00324 0.00574 0.01687 0.01715 Eigenvalues --- 0.03142 0.03185 0.03210 0.03250 0.03967 Eigenvalues --- 0.04540 0.05085 0.05379 0.09330 0.09774 Eigenvalues --- 0.12713 0.12977 0.14139 0.15771 0.15992 Eigenvalues --- 0.16002 0.16007 0.16085 0.18756 0.21950 Eigenvalues --- 0.22042 0.22461 0.27235 0.31314 0.32206 Eigenvalues --- 0.35423 0.35590 0.35849 0.36492 0.36603 Eigenvalues --- 0.36667 0.36725 0.36815 0.36852 0.38022 Eigenvalues --- 0.63166 0.68618 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.09471 -0.09733 0.00263 Iteration 1 RMS(Cart)= 0.00033601 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52056 0.00000 0.00000 -0.00001 -0.00001 2.52055 R2 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 R3 2.05655 0.00001 0.00000 0.00002 0.00002 2.05657 R4 2.84381 0.00001 0.00001 0.00003 0.00003 2.84384 R5 2.06410 0.00001 0.00000 0.00004 0.00004 2.06414 R6 2.92925 0.00000 -0.00002 0.00004 0.00003 2.92927 R7 2.07894 0.00002 -0.00001 0.00006 0.00005 2.07899 R8 2.07291 0.00001 -0.00001 0.00003 0.00001 2.07293 R9 2.84287 0.00000 0.00001 -0.00001 0.00000 2.84287 R10 2.07317 0.00002 0.00000 0.00005 0.00004 2.07321 R11 2.08114 0.00001 -0.00002 0.00004 0.00002 2.08116 R12 2.52013 0.00001 -0.00001 0.00001 0.00000 2.52013 R13 2.06055 0.00000 0.00001 0.00000 0.00001 2.06056 R14 2.05731 0.00001 0.00000 0.00002 0.00002 2.05733 R15 2.05405 0.00000 0.00000 0.00001 0.00001 2.05405 A1 2.12692 0.00000 0.00000 0.00001 0.00001 2.12693 A2 2.12239 0.00000 0.00000 -0.00002 -0.00002 2.12237 A3 2.03386 0.00000 -0.00001 0.00001 0.00000 2.03387 A4 2.18988 0.00002 0.00002 0.00009 0.00011 2.18999 A5 2.07581 0.00000 0.00002 0.00000 0.00001 2.07582 A6 2.01749 -0.00002 -0.00004 -0.00008 -0.00013 2.01736 A7 1.98065 -0.00001 -0.00005 -0.00006 -0.00011 1.98054 A8 1.90272 0.00000 0.00002 -0.00004 -0.00002 1.90270 A9 1.91853 0.00001 0.00002 0.00010 0.00012 1.91865 A10 1.88193 0.00000 0.00002 -0.00002 -0.00001 1.88192 A11 1.91008 0.00000 0.00000 -0.00002 -0.00002 1.91005 A12 1.86612 0.00000 0.00001 0.00004 0.00005 1.86617 A13 1.98049 -0.00002 -0.00006 -0.00009 -0.00014 1.98035 A14 1.90490 0.00000 0.00005 -0.00012 -0.00008 1.90482 A15 1.89006 0.00000 -0.00006 0.00006 -0.00001 1.89005 A16 1.91400 0.00001 0.00005 0.00001 0.00006 1.91406 A17 1.91103 0.00001 0.00001 0.00011 0.00012 1.91115 A18 1.85934 0.00000 0.00001 0.00004 0.00005 1.85939 A19 2.18049 0.00000 0.00002 0.00001 0.00003 2.18052 A20 2.02186 0.00000 -0.00003 -0.00001 -0.00004 2.02182 A21 2.08076 0.00000 0.00001 0.00000 0.00001 2.08077 A22 2.12463 0.00000 0.00001 0.00000 0.00000 2.12463 A23 2.12658 0.00000 -0.00001 0.00001 0.00000 2.12658 A24 2.03198 0.00000 0.00000 0.00000 -0.00001 2.03197 D1 -3.13889 0.00000 -0.00001 0.00010 0.00010 -3.13879 D2 0.00828 0.00000 0.00002 0.00001 0.00004 0.00831 D3 -0.00287 0.00000 -0.00001 0.00001 0.00000 -0.00287 D4 -3.13889 0.00000 0.00002 -0.00008 -0.00006 -3.13896 D5 -2.08389 0.00000 -0.00006 -0.00008 -0.00014 -2.08404 D6 2.10166 0.00000 -0.00006 0.00001 -0.00004 2.10162 D7 0.06143 -0.00001 -0.00009 -0.00007 -0.00016 0.06127 D8 1.05229 0.00000 -0.00009 0.00001 -0.00008 1.05221 D9 -1.04534 0.00000 -0.00009 0.00010 0.00001 -1.04532 D10 -3.08557 0.00000 -0.00012 0.00001 -0.00010 -3.08567 D11 1.15732 0.00000 -0.00001 0.00025 0.00024 1.15756 D12 -2.98573 0.00000 0.00005 0.00011 0.00017 -2.98556 D13 -0.96823 0.00000 0.00006 0.00012 0.00018 -0.96805 D14 -3.01649 0.00000 -0.00001 0.00015 0.00014 -3.01635 D15 -0.87635 0.00000 0.00005 0.00001 0.00007 -0.87629 D16 1.14114 0.00000 0.00006 0.00002 0.00008 1.14122 D17 -0.99265 0.00000 0.00000 0.00018 0.00018 -0.99247 D18 1.14749 0.00000 0.00007 0.00004 0.00011 1.14760 D19 -3.11820 0.00000 0.00007 0.00005 0.00012 -3.11808 D20 2.13303 -0.00001 -0.00001 -0.00076 -0.00077 2.13226 D21 -0.99526 0.00000 0.00003 -0.00064 -0.00061 -0.99587 D22 -0.00207 0.00000 -0.00007 -0.00055 -0.00062 -0.00269 D23 -3.13036 0.00001 -0.00003 -0.00043 -0.00046 -3.13082 D24 -2.03634 -0.00001 -0.00012 -0.00067 -0.00079 -2.03713 D25 1.11856 -0.00001 -0.00009 -0.00054 -0.00063 1.11793 D26 0.00689 0.00000 0.00008 0.00006 0.00014 0.00703 D27 -3.13848 0.00000 0.00005 0.00004 0.00009 -3.13838 D28 3.13477 0.00000 0.00004 -0.00007 -0.00002 3.13474 D29 -0.01060 0.00000 0.00001 -0.00009 -0.00007 -0.01067 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000954 0.001800 YES RMS Displacement 0.000336 0.001200 YES Predicted change in Energy=-1.629238D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3338 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0869 -DE/DX = 0.0 ! ! R3 R(1,12) 1.0883 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5049 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0923 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5501 -DE/DX = 0.0 ! ! R7 R(3,13) 1.1001 -DE/DX = 0.0 ! ! R8 R(3,14) 1.0969 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5044 -DE/DX = 0.0 ! ! R10 R(4,15) 1.0971 -DE/DX = 0.0 ! ! R11 R(4,16) 1.1013 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3336 -DE/DX = 0.0 ! ! R13 R(5,9) 1.0904 -DE/DX = 0.0 ! ! R14 R(6,10) 1.0887 -DE/DX = 0.0 ! ! R15 R(6,11) 1.087 -DE/DX = 0.0 ! ! A1 A(2,1,7) 121.8635 -DE/DX = 0.0 ! ! A2 A(2,1,12) 121.604 -DE/DX = 0.0 ! ! A3 A(7,1,12) 116.5318 -DE/DX = 0.0 ! ! A4 A(1,2,3) 125.4707 -DE/DX = 0.0 ! ! A5 A(1,2,8) 118.9351 -DE/DX = 0.0 ! ! A6 A(3,2,8) 115.5935 -DE/DX = 0.0 ! ! A7 A(2,3,4) 113.4827 -DE/DX = 0.0 ! ! A8 A(2,3,13) 109.0179 -DE/DX = 0.0 ! ! A9 A(2,3,14) 109.9237 -DE/DX = 0.0 ! ! A10 A(4,3,13) 107.8267 -DE/DX = 0.0 ! ! A11 A(4,3,14) 109.4394 -DE/DX = 0.0 ! ! A12 A(13,3,14) 106.9208 -DE/DX = 0.0 ! ! A13 A(3,4,5) 113.4737 -DE/DX = 0.0 ! ! A14 A(3,4,15) 109.1425 -DE/DX = 0.0 ! ! A15 A(3,4,16) 108.2923 -DE/DX = 0.0 ! ! A16 A(5,4,15) 109.664 -DE/DX = 0.0 ! ! A17 A(5,4,16) 109.4941 -DE/DX = 0.0 ! ! A18 A(15,4,16) 106.5325 -DE/DX = 0.0 ! ! A19 A(4,5,6) 124.933 -DE/DX = 0.0 ! ! A20 A(4,5,9) 115.844 -DE/DX = 0.0 ! ! A21 A(6,5,9) 119.2187 -DE/DX = 0.0 ! ! A22 A(5,6,10) 121.7321 -DE/DX = 0.0 ! ! A23 A(5,6,11) 121.8438 -DE/DX = 0.0 ! ! A24 A(10,6,11) 116.4237 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) -179.845 -DE/DX = 0.0 ! ! D2 D(7,1,2,8) 0.4741 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) -0.1645 -DE/DX = 0.0 ! ! D4 D(12,1,2,8) -179.8454 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -119.3984 -DE/DX = 0.0 ! ! D6 D(1,2,3,13) 120.4163 -DE/DX = 0.0 ! ! D7 D(1,2,3,14) 3.5195 -DE/DX = 0.0 ! ! D8 D(8,2,3,4) 60.292 -DE/DX = 0.0 ! ! D9 D(8,2,3,13) -59.8933 -DE/DX = 0.0 ! ! D10 D(8,2,3,14) -176.7901 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 66.3095 -DE/DX = 0.0 ! ! D12 D(2,3,4,15) -171.0697 -DE/DX = 0.0 ! ! D13 D(2,3,4,16) -55.4757 -DE/DX = 0.0 ! ! D14 D(13,3,4,5) -172.8321 -DE/DX = 0.0 ! ! D15 D(13,3,4,15) -50.2113 -DE/DX = 0.0 ! ! D16 D(13,3,4,16) 65.3827 -DE/DX = 0.0 ! ! D17 D(14,3,4,5) -56.8746 -DE/DX = 0.0 ! ! D18 D(14,3,4,15) 65.7462 -DE/DX = 0.0 ! ! D19 D(14,3,4,16) -178.6598 -DE/DX = 0.0 ! ! D20 D(3,4,5,6) 122.2137 -DE/DX = 0.0 ! ! D21 D(3,4,5,9) -57.0241 -DE/DX = 0.0 ! ! D22 D(15,4,5,6) -0.1185 -DE/DX = 0.0 ! ! D23 D(15,4,5,9) -179.3563 -DE/DX = 0.0 ! ! D24 D(16,4,5,6) -116.6736 -DE/DX = 0.0 ! ! D25 D(16,4,5,9) 64.0885 -DE/DX = 0.0 ! ! D26 D(4,5,6,10) 0.3949 -DE/DX = 0.0 ! ! D27 D(4,5,6,11) -179.8214 -DE/DX = 0.0 ! ! D28 D(9,5,6,10) 179.609 -DE/DX = 0.0 ! ! D29 D(9,5,6,11) -0.6073 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.368577 -0.906724 0.176826 2 6 0 -1.655427 0.165995 0.522910 3 6 0 -0.717501 0.919827 -0.380798 4 6 0 0.747927 0.935042 0.124251 5 6 0 1.398374 -0.421434 0.116982 6 6 0 2.516041 -0.728870 -0.542393 7 1 0 -3.031997 -1.405492 0.878556 8 1 0 -1.736248 0.547671 1.543134 9 1 0 0.890029 -1.195432 0.692722 10 1 0 3.053071 0.010048 -1.134701 11 1 0 2.941571 -1.728687 -0.514812 12 1 0 -2.319284 -1.324852 -0.826713 13 1 0 -1.057257 1.963168 -0.460080 14 1 0 -0.750826 0.495510 -1.391797 15 1 0 1.333588 1.628598 -0.491828 16 1 0 0.756562 1.341282 1.147843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333823 0.000000 3 C 2.524537 1.504877 0.000000 4 C 3.620422 2.554695 1.550091 0.000000 5 C 3.798552 3.136167 2.554152 1.504381 0.000000 6 C 4.940486 4.397363 3.633196 2.517786 1.333594 7 H 1.086885 2.119198 3.514253 4.509423 4.601798 8 H 2.093299 1.092276 2.208588 2.886938 3.577559 9 H 3.311799 2.891655 2.865470 2.209586 1.090395 10 H 5.652861 4.994191 3.951365 2.784648 2.119178 11 H 5.417716 5.079279 4.519004 3.509406 2.118852 12 H 1.088279 2.117738 2.793410 3.926734 3.940521 13 H 3.218926 2.133988 1.100127 2.158049 3.471232 14 H 2.654045 2.143125 1.096939 2.176660 2.781414 15 H 4.536627 3.478953 2.172936 1.097075 2.139505 16 H 3.970251 2.754910 2.165000 1.101293 2.140505 6 7 8 9 10 6 C 0.000000 7 H 5.766944 0.000000 8 H 4.905196 2.436282 0.000000 9 H 2.094541 3.932041 3.264803 0.000000 10 H 1.088683 6.563917 5.513386 3.077565 0.000000 11 H 1.086955 6.142429 5.594545 2.439533 1.849296 12 H 4.880206 1.849974 3.076110 3.553185 5.544278 13 H 4.474629 4.127881 2.545099 3.885567 4.600499 14 H 3.590685 3.737920 3.096385 3.145935 3.843359 15 H 2.637880 5.490172 3.838407 3.094357 2.447369 16 H 3.199718 4.687265 2.645785 2.580671 3.500878 11 12 13 14 15 11 H 0.000000 12 H 5.285543 0.000000 13 H 5.442740 3.540933 0.000000 14 H 4.398858 2.468420 1.765224 0.000000 15 H 3.722567 4.709405 2.414350 2.537443 0.000000 16 H 4.118664 4.524154 2.502419 3.072022 1.761825 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 -2.346183 -0.951417 -0.145658 2 6 0 -1.707167 0.130480 0.301825 3 6 0 -0.667767 0.908070 -0.459526 4 6 0 0.713712 0.944304 0.242605 5 6 0 1.383667 -0.400621 0.316773 6 6 0 2.586859 -0.683076 -0.184248 7 1 0 -3.090609 -1.467527 0.454991 8 1 0 -1.934553 0.502005 1.303490 9 1 0 0.815183 -1.188158 0.812325 10 1 0 3.186672 0.070026 -0.692473 11 1 0 3.022757 -1.675590 -0.104379 12 1 0 -2.151650 -1.360074 -1.135359 13 1 0 -1.012405 1.946021 -0.578528 14 1 0 -0.553912 0.491860 -1.468031 15 1 0 1.365786 1.653094 -0.282741 16 1 0 0.574004 1.341905 1.260073 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1072759 1.8561294 1.6101510 ********************************************************************** 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 -10.18299 -10.17671 Alpha occ. eigenvalues -- -10.17336 -0.80867 -0.76470 -0.70974 -0.62993 Alpha occ. eigenvalues -- -0.55951 -0.54248 -0.47014 -0.45621 -0.42920 Alpha occ. eigenvalues -- -0.42692 -0.39003 -0.36729 -0.36043 -0.33536 Alpha occ. eigenvalues -- -0.32803 -0.25785 -0.24531 Alpha virt. eigenvalues -- 0.01895 0.02876 0.11466 0.12531 0.13010 Alpha virt. eigenvalues -- 0.13417 0.15068 0.17378 0.18027 0.18911 Alpha virt. eigenvalues -- 0.19362 0.20126 0.23670 0.29428 0.31096 Alpha virt. eigenvalues -- 0.37093 0.37665 0.49246 0.49562 0.52631 Alpha virt. eigenvalues -- 0.53913 0.55685 0.57960 0.61592 0.62902 Alpha virt. eigenvalues -- 0.63979 0.66334 0.67688 0.68831 0.70120 Alpha virt. eigenvalues -- 0.72193 0.76132 0.83434 0.84659 0.85765 Alpha virt. eigenvalues -- 0.86510 0.88744 0.89643 0.92160 0.92672 Alpha virt. eigenvalues -- 0.93612 0.96697 0.97785 1.00030 1.07873 Alpha virt. eigenvalues -- 1.14004 1.15087 1.23568 1.27756 1.38521 Alpha virt. eigenvalues -- 1.42082 1.47726 1.51552 1.57202 1.63029 Alpha virt. eigenvalues -- 1.68432 1.71002 1.80586 1.84171 1.87289 Alpha virt. eigenvalues -- 1.89316 1.94674 1.98404 1.98781 2.05194 Alpha virt. eigenvalues -- 2.09385 2.17596 2.19316 2.23508 2.24569 Alpha virt. eigenvalues -- 2.33388 2.36201 2.43007 2.48726 2.50207 Alpha virt. eigenvalues -- 2.57097 2.61793 2.77958 2.79483 2.87490 Alpha virt. eigenvalues -- 2.89331 4.10887 4.13188 4.18460 4.33345 Alpha virt. eigenvalues -- 4.42183 4.50172 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.007555 0.684264 -0.035083 -0.001493 0.000573 0.000122 2 C 0.684264 4.767299 0.402632 -0.046800 -0.003549 0.000198 3 C -0.035083 0.402632 5.051984 0.344355 -0.046153 -0.000967 4 C -0.001493 -0.046800 0.344355 5.066774 0.396002 -0.034872 5 C 0.000573 -0.003549 -0.046153 0.396002 4.771161 0.685381 6 C 0.000122 0.000198 -0.000967 -0.034872 0.685381 5.009205 7 H 0.364648 -0.024841 0.005031 -0.000124 -0.000029 0.000001 8 H -0.047394 0.366371 -0.058200 -0.001341 -0.000438 -0.000007 9 H 0.002279 0.008098 -0.003513 -0.058094 0.366782 -0.045462 10 H -0.000001 0.000009 0.000134 -0.012370 -0.034915 0.367730 11 H 0.000002 0.000002 -0.000119 0.005046 -0.026043 0.366552 12 H 0.369256 -0.034788 -0.012322 0.000224 0.000023 -0.000009 13 H 0.000970 -0.034313 0.359612 -0.037631 0.005398 -0.000035 14 H -0.006403 -0.039254 0.365773 -0.036370 -0.002275 0.001500 15 H -0.000091 0.004308 -0.029084 0.363188 -0.039724 -0.006149 16 H 0.000216 -0.005497 -0.045824 0.365015 -0.036273 0.000210 7 8 9 10 11 12 1 C 0.364648 -0.047394 0.002279 -0.000001 0.000002 0.369256 2 C -0.024841 0.366371 0.008098 0.000009 0.000002 -0.034788 3 C 0.005031 -0.058200 -0.003513 0.000134 -0.000119 -0.012322 4 C -0.000124 -0.001341 -0.058094 -0.012370 0.005046 0.000224 5 C -0.000029 -0.000438 0.366782 -0.034915 -0.026043 0.000023 6 C 0.000001 -0.000007 -0.045462 0.367730 0.366552 -0.000009 7 H 0.568989 -0.008272 0.000036 0.000000 0.000000 -0.043572 8 H -0.008272 0.612323 0.000132 0.000000 0.000000 0.006123 9 H 0.000036 0.000132 0.593638 0.005910 -0.007780 0.000055 10 H 0.000000 0.000000 0.005910 0.577884 -0.044168 0.000000 11 H 0.000000 0.000000 -0.007780 -0.044168 0.569431 0.000000 12 H -0.043572 0.006123 0.000055 0.000000 0.000000 0.570648 13 H -0.000211 -0.002075 0.000062 -0.000015 0.000003 0.000149 14 H 0.000060 0.005396 0.000037 0.000049 -0.000045 0.006854 15 H 0.000003 -0.000071 0.005396 0.007215 0.000048 -0.000008 16 H 0.000004 0.004438 -0.001105 0.000193 -0.000217 0.000022 13 14 15 16 1 C 0.000970 -0.006403 -0.000091 0.000216 2 C -0.034313 -0.039254 0.004308 -0.005497 3 C 0.359612 0.365773 -0.029084 -0.045824 4 C -0.037631 -0.036370 0.363188 0.365015 5 C 0.005398 -0.002275 -0.039724 -0.036273 6 C -0.000035 0.001500 -0.006149 0.000210 7 H -0.000211 0.000060 0.000003 0.000004 8 H -0.002075 0.005396 -0.000071 0.004438 9 H 0.000062 0.000037 0.005396 -0.001105 10 H -0.000015 0.000049 0.007215 0.000193 11 H 0.000003 -0.000045 0.000048 -0.000217 12 H 0.000149 0.006854 -0.000008 0.000022 13 H 0.604318 -0.033762 -0.003732 -0.002239 14 H -0.033762 0.589735 -0.002257 0.005777 15 H -0.003732 -0.002257 0.596550 -0.034638 16 H -0.002239 0.005777 -0.034638 0.606820 Mulliken atomic charges: 1 1 C -0.339419 2 C -0.044137 3 C -0.298255 4 C -0.311508 5 C -0.035921 6 C -0.343399 7 H 0.138278 8 H 0.123018 9 H 0.133531 10 H 0.132345 11 H 0.137288 12 H 0.137346 13 H 0.143502 14 H 0.145186 15 H 0.139047 16 H 0.143099 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.063796 2 C 0.078881 3 C -0.009567 4 C -0.029363 5 C 0.097610 6 C -0.073765 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 790.2288 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1516 Y= 0.3578 Z= 0.0772 Tot= 0.3962 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.1567 YY= -36.8578 ZZ= -38.0959 XY= 0.6765 XZ= -1.6040 YZ= 0.0482 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1199 YY= 1.1790 ZZ= -0.0591 XY= 0.6765 XZ= -1.6040 YZ= 0.0482 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.9526 YYY= 0.1223 ZZZ= 0.1782 XYY= 0.4403 XXY= -4.3043 XXZ= -0.8110 XZZ= -3.4736 YZZ= 0.6908 YYZ= 0.0969 XYZ= -1.6175 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -787.1412 YYYY= -212.0956 ZZZZ= -92.1158 XXXY= 9.6361 XXXZ= -24.4324 YYYX= -3.9180 YYYZ= -1.4181 ZZZX= -1.1565 ZZZY= 2.1107 XXYY= -153.7254 XXZZ= -148.1410 YYZZ= -51.0849 XXYZ= -1.7943 YYXZ= 0.5381 ZZXY= 3.0986 N-N= 2.156793836376D+02 E-N=-9.733606775776D+02 KE= 2.322208408401D+02 1|1|UNPC-CHWS-272|FOpt|RB3LYP|6-31G(d)|C6H10|JL5810|11-Mar-2013|0||# o pt b3lyp/6-31g(d)||Boat DFT 6-31G optimisation from starting point for QST2||0,1|C,-2.3685765643,-0.9067240935,0.176826048|C,-1.6554267091,0 .165995218,0.5229095927|C,-0.7175005623,0.9198274923,-0.3807976402|C,0 .7479265363,0.9350421502,0.1242509096|C,1.398373505,-0.4214344326,0.11 69822279|C,2.5160414878,-0.7288701398,-0.5423929863|H,-3.0319965823,-1 .4054915982,0.8785555484|H,-1.7362480619,0.5476705083,1.5431344605|H,0 .8900294236,-1.19543172,0.6927215935|H,3.0530714013,0.0100481596,-1.13 47012331|H,2.9415707743,-1.7286872828,-0.5148120542|H,-2.3192841638,-1 .3248519445,-0.8267134363|H,-1.0572574155,1.9631675209,-0.4600801754|H ,-0.750826391,0.4955100017,-1.3917970206|H,1.3335884073,1.6285984176,- 0.4918275419|H,0.7565623345,1.3412816329,1.1478428376||Version=EM64W-G 09RevC.01|State=1-A|HF=-234.6113293|RMSD=7.860e-009|RMSF=8.883e-006|Di pole=-0.05244,0.1420149,0.0371061|Quadrupole=-1.1250164,0.8582492,0.26 67672,0.5288541,-1.044634,-0.0208634|PG=C01 [X(C6H10)]||@ NECESSARY EVIL: ONE WE LIKE TOO MUCH TO RELINQUISH. Job cpu time: 0 days 0 hours 4 minutes 4.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 11 12:53:43 2013.