Entering Gaussian System, Link 0=/Applications/gaussian09/g09/g09 Initial command: /Applications/gaussian09/g09/l1.exe "/Users/lx1311/Desktop/Phy Com Lab/Gau-557.inp" -scrdir="/Users/lx1311/Desktop/Phy Com Lab/" Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = /Applications/gaussian09/g09/l1.exe PID= 581. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, 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 D.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, 2013. ****************************************** Gaussian 09: EM64M-G09RevD.01 24-Apr-2013 26-Nov-2013 ****************************************** %chk=lxGauch3 6-31g.chk -------------------------------------- # opt b3lyp/6-31g(d) geom=connectivity -------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(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=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------- Ant opt ------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.53774 -0.68346 0.18149 C 1.35254 -0.40205 -0.31728 C 0.70269 0.95814 -0.26259 C -0.65982 0.91663 0.48206 C -1.69709 0.13545 -0.28706 C -2.27553 -0.97005 0.13294 H 3.1425 0.06119 0.66621 H 2.95474 -1.67104 0.12524 H 0.77313 -1.17402 -0.79069 H 1.36256 1.65969 0.23564 H 0.53583 1.3258 -1.27202 H -0.51568 0.48341 1.4648 H -1.01023 1.93663 0.6153 H -1.956 0.53951 -1.25152 H -3.00707 -1.48657 -0.45895 H -2.0429 -1.40262 1.08858 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3163 estimate D2E/DX2 ! ! R2 R(1,7) 1.0748 estimate D2E/DX2 ! ! R3 R(1,8) 1.0735 estimate D2E/DX2 ! ! R4 R(2,3) 1.5084 estimate D2E/DX2 ! ! R5 R(2,9) 1.0751 estimate D2E/DX2 ! ! R6 R(3,4) 1.5533 estimate D2E/DX2 ! ! R7 R(3,10) 1.0844 estimate D2E/DX2 ! ! R8 R(3,11) 1.0872 estimate D2E/DX2 ! ! R9 R(4,5) 1.5092 estimate D2E/DX2 ! ! R10 R(4,12) 1.0836 estimate D2E/DX2 ! ! R11 R(4,13) 1.0867 estimate D2E/DX2 ! ! R12 R(5,6) 1.3165 estimate D2E/DX2 ! ! R13 R(5,14) 1.0773 estimate D2E/DX2 ! ! R14 R(6,15) 1.0735 estimate D2E/DX2 ! ! R15 R(6,16) 1.0745 estimate D2E/DX2 ! ! A1 A(2,1,7) 121.9649 estimate D2E/DX2 ! ! A2 A(2,1,8) 121.7757 estimate D2E/DX2 ! ! A3 A(7,1,8) 116.2593 estimate D2E/DX2 ! ! A4 A(1,2,3) 124.5372 estimate D2E/DX2 ! ! A5 A(1,2,9) 119.9082 estimate D2E/DX2 ! ! A6 A(3,2,9) 115.5482 estimate D2E/DX2 ! ! A7 A(2,3,4) 111.7882 estimate D2E/DX2 ! ! A8 A(2,3,10) 109.7478 estimate D2E/DX2 ! ! A9 A(2,3,11) 109.7186 estimate D2E/DX2 ! ! A10 A(4,3,10) 109.3181 estimate D2E/DX2 ! ! A11 A(4,3,11) 108.6348 estimate D2E/DX2 ! ! A12 A(10,3,11) 107.5306 estimate D2E/DX2 ! ! A13 A(3,4,5) 111.8637 estimate D2E/DX2 ! ! A14 A(3,4,12) 109.1947 estimate D2E/DX2 ! ! A15 A(3,4,13) 108.4539 estimate D2E/DX2 ! ! A16 A(5,4,12) 110.2836 estimate D2E/DX2 ! ! A17 A(5,4,13) 109.0685 estimate D2E/DX2 ! ! A18 A(12,4,13) 107.8752 estimate D2E/DX2 ! ! A19 A(4,5,6) 125.0334 estimate D2E/DX2 ! ! A20 A(4,5,14) 115.2961 estimate D2E/DX2 ! ! A21 A(6,5,14) 119.6696 estimate D2E/DX2 ! ! A22 A(5,6,15) 121.8426 estimate D2E/DX2 ! ! A23 A(5,6,16) 121.7822 estimate D2E/DX2 ! ! A24 A(15,6,16) 116.375 estimate D2E/DX2 ! ! D1 D(7,1,2,3) -0.6315 estimate D2E/DX2 ! ! D2 D(7,1,2,9) -179.6677 estimate D2E/DX2 ! ! D3 D(8,1,2,3) 179.4478 estimate D2E/DX2 ! ! D4 D(8,1,2,9) 0.4115 estimate D2E/DX2 ! ! D5 D(1,2,3,4) -120.83 estimate D2E/DX2 ! ! D6 D(1,2,3,10) 0.6382 estimate D2E/DX2 ! ! D7 D(1,2,3,11) 118.5844 estimate D2E/DX2 ! ! D8 D(9,2,3,4) 58.2441 estimate D2E/DX2 ! ! D9 D(9,2,3,10) 179.7123 estimate D2E/DX2 ! ! D10 D(9,2,3,11) -62.3415 estimate D2E/DX2 ! ! D11 D(2,3,4,5) -67.6757 estimate D2E/DX2 ! ! D12 D(2,3,4,12) 54.6828 estimate D2E/DX2 ! ! D13 D(2,3,4,13) 171.9928 estimate D2E/DX2 ! ! D14 D(10,3,4,5) 170.6082 estimate D2E/DX2 ! ! D15 D(10,3,4,12) -67.0333 estimate D2E/DX2 ! ! D16 D(10,3,4,13) 50.2767 estimate D2E/DX2 ! ! D17 D(11,3,4,5) 53.5396 estimate D2E/DX2 ! ! D18 D(11,3,4,12) 175.8982 estimate D2E/DX2 ! ! D19 D(11,3,4,13) -66.7919 estimate D2E/DX2 ! ! D20 D(3,4,5,6) 117.1721 estimate D2E/DX2 ! ! D21 D(3,4,5,14) -62.4922 estimate D2E/DX2 ! ! D22 D(12,4,5,6) -4.5622 estimate D2E/DX2 ! ! D23 D(12,4,5,14) 175.7735 estimate D2E/DX2 ! ! D24 D(13,4,5,6) -122.8557 estimate D2E/DX2 ! ! D25 D(13,4,5,14) 57.48 estimate D2E/DX2 ! ! D26 D(4,5,6,15) -179.8429 estimate D2E/DX2 ! ! D27 D(4,5,6,16) 0.3472 estimate D2E/DX2 ! ! D28 D(14,5,6,15) -0.1922 estimate D2E/DX2 ! ! D29 D(14,5,6,16) 179.9979 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 2.537738 -0.683459 0.181489 2 6 0 1.352538 -0.402046 -0.317276 3 6 0 0.702687 0.958143 -0.262594 4 6 0 -0.659823 0.916629 0.482064 5 6 0 -1.697095 0.135450 -0.287057 6 6 0 -2.275527 -0.970047 0.132943 7 1 0 3.142504 0.061189 0.666208 8 1 0 2.954745 -1.671040 0.125238 9 1 0 0.773126 -1.174021 -0.790687 10 1 0 1.362556 1.659694 0.235636 11 1 0 0.535830 1.325801 -1.272022 12 1 0 -0.515676 0.483410 1.464804 13 1 0 -1.010231 1.936625 0.615304 14 1 0 -1.955999 0.539507 -1.251523 15 1 0 -3.007075 -1.486570 -0.458950 16 1 0 -2.042896 -1.402616 1.088583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316305 0.000000 3 C 2.501894 1.508446 0.000000 4 C 3.588177 2.535241 1.553278 0.000000 5 C 4.338658 3.096785 2.537001 1.509212 0.000000 6 C 4.822033 3.699753 3.569891 2.508372 1.316475 7 H 1.074800 2.094231 2.760417 3.901714 4.933147 8 H 1.073488 2.091227 3.483501 4.459647 5.007295 9 H 2.073556 1.075073 2.197718 2.836204 2.840836 10 H 2.621897 2.134616 1.084359 2.168614 3.458032 11 H 3.187076 2.136354 1.087179 2.161903 2.715334 12 H 3.511668 2.729481 2.166491 1.083621 2.141457 13 H 4.431830 3.452791 2.159218 1.086707 2.128442 14 H 4.872663 3.564514 2.867377 2.197184 1.077260 15 H 5.639157 4.494718 4.447191 3.488620 2.092020 16 H 4.724639 3.808747 3.864853 2.767608 2.092274 6 7 8 9 10 6 C 0.000000 7 H 5.541017 0.000000 8 H 5.277044 1.824423 0.000000 9 H 3.192018 3.043393 2.417728 0.000000 10 H 4.490181 2.430807 3.693377 3.070946 0.000000 11 H 3.892116 3.485789 4.096894 2.556776 1.751569 12 H 2.642625 3.768064 4.298827 3.081449 2.534216 13 H 3.206616 4.556869 5.382977 3.851401 2.418876 14 H 2.073064 5.468200 5.558543 3.255253 3.805164 15 H 1.073450 6.440408 5.993213 3.807578 5.429098 16 H 1.074468 5.404581 5.096714 3.393212 4.658579 11 12 13 14 15 11 H 0.000000 12 H 3.050492 0.000000 13 H 2.515037 1.754442 0.000000 14 H 2.613023 3.075078 2.516239 0.000000 15 H 4.595943 3.713316 4.106053 2.416179 0.000000 16 H 4.434697 2.455817 3.527169 3.042283 1.825252 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 2.537738 -0.683459 0.181489 2 6 0 1.352538 -0.402046 -0.317276 3 6 0 0.702687 0.958143 -0.262594 4 6 0 -0.659823 0.916629 0.482064 5 6 0 -1.697095 0.135450 -0.287057 6 6 0 -2.275527 -0.970047 0.132942 7 1 0 3.142504 0.061189 0.666208 8 1 0 2.954745 -1.671040 0.125238 9 1 0 0.773126 -1.174021 -0.790687 10 1 0 1.362556 1.659694 0.235636 11 1 0 0.535830 1.325801 -1.272022 12 1 0 -0.515676 0.483410 1.464804 13 1 0 -1.010231 1.936625 0.615304 14 1 0 -1.955999 0.539507 -1.251523 15 1 0 -3.007075 -1.486570 -0.458950 16 1 0 -2.042896 -1.402616 1.088583 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0062092 1.9303776 1.6596571 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6636852917 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.93D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.609143048 A.U. after 13 cycles NFock= 13 Conv=0.65D-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 -- -10.18375 -10.18344 -10.18310 -10.17806 -10.17102 Alpha occ. eigenvalues -- -10.16751 -0.81074 -0.76793 -0.71254 -0.63090 Alpha occ. eigenvalues -- -0.56117 -0.54628 -0.47254 -0.46008 -0.43074 Alpha occ. eigenvalues -- -0.42870 -0.39132 -0.36967 -0.36084 -0.33495 Alpha occ. eigenvalues -- -0.32699 -0.26018 -0.24719 Alpha virt. eigenvalues -- 0.02289 0.03388 0.11777 0.13008 0.13411 Alpha virt. eigenvalues -- 0.13828 0.15498 0.17746 0.18531 0.19423 Alpha virt. eigenvalues -- 0.19713 0.20484 0.23479 0.29616 0.30830 Alpha virt. eigenvalues -- 0.37472 0.38058 0.49145 0.49637 0.52748 Alpha virt. eigenvalues -- 0.53626 0.55803 0.58051 0.61914 0.63038 Alpha virt. eigenvalues -- 0.64234 0.66511 0.68011 0.69390 0.70683 Alpha virt. eigenvalues -- 0.72684 0.76251 0.84177 0.85551 0.86411 Alpha virt. eigenvalues -- 0.87217 0.89830 0.90788 0.93344 0.94102 Alpha virt. eigenvalues -- 0.94857 0.98074 0.99095 1.00416 1.07896 Alpha virt. eigenvalues -- 1.14623 1.15596 1.24294 1.28953 1.39081 Alpha virt. eigenvalues -- 1.42142 1.48833 1.51410 1.57835 1.63367 Alpha virt. eigenvalues -- 1.68712 1.71519 1.81138 1.85462 1.87403 Alpha virt. eigenvalues -- 1.89780 1.96316 1.99665 2.00360 2.06602 Alpha virt. eigenvalues -- 2.10221 2.19123 2.20763 2.25228 2.25893 Alpha virt. eigenvalues -- 2.35243 2.38454 2.44550 2.50470 2.51709 Alpha virt. eigenvalues -- 2.58186 2.62388 2.79505 2.80841 2.89542 Alpha virt. eigenvalues -- 2.91163 4.12431 4.14806 4.19063 4.34171 Alpha virt. eigenvalues -- 4.42722 4.50697 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.997286 0.696108 -0.034995 -0.001643 0.000239 0.000183 2 C 0.696108 4.759283 0.398315 -0.047671 -0.004695 0.000257 3 C -0.034995 0.398315 5.064337 0.346136 -0.047658 -0.002061 4 C -0.001643 -0.047671 0.346136 5.050781 0.403866 -0.035704 5 C 0.000239 -0.004695 -0.047658 0.403866 4.755236 0.694989 6 C 0.000183 0.000257 -0.002061 -0.035704 0.694989 4.994773 7 H 0.369150 -0.034573 -0.013632 0.000169 0.000010 -0.000002 8 H 0.368019 -0.026525 0.005517 -0.000131 0.000003 0.000003 9 H -0.046925 0.368319 -0.059322 -0.003627 0.008761 0.002918 10 H -0.006397 -0.039345 0.364087 -0.029126 0.004439 -0.000089 11 H 0.000535 -0.035594 0.367100 -0.045325 -0.005785 0.000288 12 H 0.001737 -0.002366 -0.036815 0.367780 -0.038789 -0.006641 13 H -0.000020 0.005492 -0.036942 0.360655 -0.033337 0.001389 14 H -0.000012 -0.000468 -0.001328 -0.058922 0.368515 -0.049101 15 H 0.000001 -0.000036 -0.000137 0.005513 -0.025160 0.365884 16 H -0.000015 0.000060 0.000264 -0.013595 -0.034598 0.370989 7 8 9 10 11 12 1 C 0.369150 0.368019 -0.046925 -0.006397 0.000535 0.001737 2 C -0.034573 -0.026525 0.368319 -0.039345 -0.035594 -0.002366 3 C -0.013632 0.005517 -0.059322 0.364087 0.367100 -0.036815 4 C 0.000169 -0.000131 -0.003627 -0.029126 -0.045325 0.367780 5 C 0.000010 0.000003 0.008761 0.004439 -0.005785 -0.038789 6 C -0.000002 0.000003 0.002918 -0.000089 0.000288 -0.006641 7 H 0.578652 -0.046156 0.006399 0.007402 0.000220 0.000071 8 H -0.046156 0.571590 -0.008499 0.000043 -0.000234 -0.000062 9 H 0.006399 -0.008499 0.593138 0.005615 -0.001236 0.000063 10 H 0.007402 0.000043 0.005615 0.594723 -0.034811 -0.002009 11 H 0.000220 -0.000234 -0.001236 -0.034811 0.601727 0.005883 12 H 0.000071 -0.000062 0.000063 -0.002009 0.005883 0.585849 13 H -0.000019 0.000004 0.000069 -0.003790 -0.001912 -0.033939 14 H 0.000000 0.000000 0.000161 -0.000072 0.004518 0.005511 15 H 0.000000 0.000000 0.000047 0.000004 0.000003 0.000056 16 H 0.000000 0.000000 0.000088 -0.000010 0.000030 0.006952 13 14 15 16 1 C -0.000020 -0.000012 0.000001 -0.000015 2 C 0.005492 -0.000468 -0.000036 0.000060 3 C -0.036942 -0.001328 -0.000137 0.000264 4 C 0.360655 -0.058922 0.005513 -0.013595 5 C -0.033337 0.368515 -0.025160 -0.034598 6 C 0.001389 -0.049101 0.365884 0.370989 7 H -0.000019 0.000000 0.000000 0.000000 8 H 0.000004 0.000000 0.000000 0.000000 9 H 0.000069 0.000161 0.000047 0.000088 10 H -0.003790 -0.000072 0.000004 -0.000010 11 H -0.001912 0.004518 0.000003 0.000030 12 H -0.033939 0.005511 0.000056 0.006952 13 H 0.600825 -0.002283 -0.000230 0.000179 14 H -0.002283 0.612315 -0.009059 0.006637 15 H -0.000230 -0.009059 0.571041 -0.045460 16 H 0.000179 0.006637 -0.045460 0.570925 Mulliken charges: 1 1 C -0.343252 2 C -0.036559 3 C -0.312866 4 C -0.299157 5 C -0.046038 6 C -0.338075 7 H 0.132309 8 H 0.136428 9 H 0.134032 10 H 0.139336 11 H 0.144592 12 H 0.146721 13 H 0.143857 14 H 0.123588 15 H 0.137532 16 H 0.137553 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.074514 2 C 0.097473 3 C -0.028939 4 C -0.008579 5 C 0.077550 6 C -0.062990 Electronic spatial extent (au): = 769.8339 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1664 Y= 0.3534 Z= -0.0789 Tot= 0.3985 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.0790 YY= -36.6567 ZZ= -38.0397 XY= 0.6045 XZ= 1.6768 YZ= -0.1257 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1539 YY= 1.2684 ZZ= -0.1145 XY= 0.6045 XZ= 1.6768 YZ= -0.1257 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.8465 YYY= -0.1059 ZZZ= -0.2189 XYY= 0.1611 XXY= -3.5152 XXZ= 0.5131 XZZ= -3.2156 YZZ= 0.7182 YYZ= 0.0066 XYZ= 1.4424 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -754.9348 YYYY= -213.7417 ZZZZ= -91.2028 XXXY= 8.4060 XXXZ= 23.9227 YYYX= -3.4373 YYYZ= 1.1509 ZZZX= 1.3452 ZZZY= -2.0967 XXYY= -149.1161 XXZZ= -142.7272 YYZZ= -51.2218 XXYZ= 1.4458 YYXZ= -0.2752 ZZXY= 2.7061 N-N= 2.176636852917D+02 E-N=-9.775633113772D+02 KE= 2.325028668132D+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 0.010232904 -0.003758381 0.004030437 2 6 -0.012422113 0.014970296 -0.004302040 3 6 -0.004453299 -0.010895650 0.006664584 4 6 0.001402258 -0.004648453 -0.013250905 5 6 0.011816981 0.015294742 0.005799322 6 6 -0.005908880 -0.009866400 0.002431883 7 1 0.005576446 0.007007037 0.004456264 8 1 0.004103311 -0.009179192 -0.000381069 9 1 -0.005344361 -0.007806858 -0.004539303 10 1 0.005205197 0.005629426 0.003056373 11 1 -0.001061197 0.003634701 -0.007646444 12 1 0.000455395 -0.002816788 0.007879977 13 1 -0.002344485 0.007885258 0.001619045 14 1 -0.002555800 0.003484673 -0.009325773 15 1 -0.006851149 -0.005002817 -0.005379391 16 1 0.002148791 -0.003931593 0.008887040 ------------------------------------------------------------------- Cartesian Forces: Max 0.015294742 RMS 0.007008899 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022345128 RMS 0.005361122 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 0.00644 0.00654 0.01713 0.01720 Eigenvalues --- 0.03194 0.03194 0.03196 0.03196 0.04155 Eigenvalues --- 0.04157 0.05424 0.05439 0.09173 0.09180 Eigenvalues --- 0.12728 0.12729 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21960 0.21976 Eigenvalues --- 0.22000 0.22000 0.27374 0.31430 0.31507 Eigenvalues --- 0.35141 0.35196 0.35473 0.35560 0.36327 Eigenvalues --- 0.36596 0.36630 0.36671 0.36793 0.36797 Eigenvalues --- 0.62818 0.62861 RFO step: Lambda=-4.38492432D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03798024 RMS(Int)= 0.00019987 Iteration 2 RMS(Cart)= 0.00033457 RMS(Int)= 0.00002493 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00002493 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48746 0.02227 0.00000 0.03518 0.03518 2.52263 R2 2.03108 0.01000 0.00000 0.02698 0.02698 2.05806 R3 2.02860 0.01006 0.00000 0.02702 0.02702 2.05562 R4 2.85055 -0.00016 0.00000 -0.00049 -0.00049 2.85006 R5 2.03159 0.01049 0.00000 0.02831 0.02831 2.05991 R6 2.93527 0.00096 0.00000 0.00346 0.00346 2.93873 R7 2.04914 0.00821 0.00000 0.02287 0.02287 2.07201 R8 2.05447 0.00849 0.00000 0.02387 0.02387 2.07834 R9 2.85200 -0.00030 0.00000 -0.00093 -0.00093 2.85107 R10 2.04775 0.00833 0.00000 0.02315 0.02315 2.07090 R11 2.05358 0.00836 0.00000 0.02345 0.02345 2.07703 R12 2.48778 0.02235 0.00000 0.03532 0.03532 2.52310 R13 2.03573 0.01027 0.00000 0.02793 0.02793 2.06366 R14 2.02853 0.01004 0.00000 0.02697 0.02697 2.05549 R15 2.03045 0.00995 0.00000 0.02682 0.02682 2.05727 A1 2.12869 -0.00030 0.00000 -0.00184 -0.00184 2.12685 A2 2.12539 0.00041 0.00000 0.00247 0.00247 2.12786 A3 2.02911 -0.00010 0.00000 -0.00063 -0.00063 2.02847 A4 2.17358 0.00128 0.00000 0.00570 0.00570 2.17928 A5 2.09279 -0.00107 0.00000 -0.00545 -0.00545 2.08734 A6 2.01670 -0.00021 0.00000 -0.00026 -0.00026 2.01644 A7 1.95107 0.00425 0.00000 0.02221 0.02217 1.97324 A8 1.91546 -0.00141 0.00000 -0.00469 -0.00475 1.91071 A9 1.91495 -0.00094 0.00000 -0.00124 -0.00127 1.91368 A10 1.90796 -0.00082 0.00000 -0.00152 -0.00156 1.90640 A11 1.89604 -0.00130 0.00000 -0.00521 -0.00526 1.89077 A12 1.87676 0.00008 0.00000 -0.01082 -0.01086 1.86591 A13 1.95239 0.00429 0.00000 0.02219 0.02214 1.97454 A14 1.90581 -0.00054 0.00000 0.00190 0.00184 1.90765 A15 1.89288 -0.00154 0.00000 -0.00803 -0.00804 1.88483 A16 1.92481 -0.00159 0.00000 -0.00498 -0.00509 1.91972 A17 1.90360 -0.00089 0.00000 -0.00238 -0.00236 1.90124 A18 1.88278 0.00013 0.00000 -0.00992 -0.00995 1.87282 A19 2.18224 0.00173 0.00000 0.00771 0.00771 2.18995 A20 2.01230 -0.00051 0.00000 -0.00169 -0.00169 2.01060 A21 2.08863 -0.00122 0.00000 -0.00603 -0.00603 2.08260 A22 2.12655 0.00035 0.00000 0.00216 0.00216 2.12871 A23 2.12550 -0.00024 0.00000 -0.00144 -0.00144 2.12406 A24 2.03113 -0.00012 0.00000 -0.00072 -0.00072 2.03041 D1 -0.01102 -0.00005 0.00000 -0.00158 -0.00157 -0.01260 D2 -3.13579 -0.00003 0.00000 -0.00060 -0.00060 -3.13639 D3 3.13195 -0.00003 0.00000 -0.00111 -0.00111 3.13084 D4 0.00718 -0.00001 0.00000 -0.00013 -0.00014 0.00705 D5 -2.10888 -0.00010 0.00000 -0.00070 -0.00068 -2.10956 D6 0.01114 0.00071 0.00000 0.00892 0.00892 0.02006 D7 2.06969 -0.00059 0.00000 -0.00780 -0.00781 2.06188 D8 1.01655 -0.00012 0.00000 -0.00169 -0.00167 1.01488 D9 3.13657 0.00069 0.00000 0.00794 0.00793 -3.13869 D10 -1.08806 -0.00062 0.00000 -0.00878 -0.00880 -1.09686 D11 -1.18116 -0.00004 0.00000 -0.00116 -0.00119 -1.18235 D12 0.95439 0.00043 0.00000 0.00864 0.00868 0.96307 D13 3.00184 -0.00058 0.00000 -0.00670 -0.00667 2.99517 D14 2.97767 -0.00049 0.00000 -0.00883 -0.00888 2.96880 D15 -1.16995 -0.00002 0.00000 0.00097 0.00099 -1.16896 D16 0.87749 -0.00103 0.00000 -0.01436 -0.01436 0.86314 D17 0.93444 0.00062 0.00000 0.00792 0.00787 0.94232 D18 3.07000 0.00108 0.00000 0.01772 0.01774 3.08774 D19 -1.16574 0.00007 0.00000 0.00239 0.00239 -1.16334 D20 2.04504 0.00038 0.00000 0.01153 0.01151 2.05655 D21 -1.09069 0.00043 0.00000 0.01388 0.01386 -1.07683 D22 -0.07963 -0.00074 0.00000 -0.00256 -0.00255 -0.08217 D23 3.06783 -0.00069 0.00000 -0.00021 -0.00019 3.06763 D24 -2.14424 0.00057 0.00000 0.01392 0.01392 -2.13032 D25 1.00321 0.00063 0.00000 0.01627 0.01627 1.01948 D26 -3.13885 0.00004 0.00000 0.00164 0.00164 -3.13722 D27 0.00606 0.00008 0.00000 0.00265 0.00265 0.00871 D28 -0.00335 -0.00001 0.00000 -0.00079 -0.00079 -0.00415 D29 3.14156 0.00003 0.00000 0.00022 0.00022 -3.14141 Item Value Threshold Converged? Maximum Force 0.022345 0.000450 NO RMS Force 0.005361 0.000300 NO Maximum Displacement 0.136392 0.001800 NO RMS Displacement 0.038119 0.001200 NO Predicted change in Energy=-2.220223D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.584765 -0.677432 0.180901 2 6 0 1.381510 -0.399777 -0.326143 3 6 0 0.707477 0.947711 -0.258469 4 6 0 -0.664581 0.906406 0.472363 5 6 0 -1.717272 0.136605 -0.286244 6 6 0 -2.328965 -0.969490 0.143943 7 1 0 3.184897 0.079106 0.684467 8 1 0 3.022047 -1.671149 0.113161 9 1 0 0.810165 -1.186727 -0.818583 10 1 0 1.366487 1.660947 0.250679 11 1 0 0.545873 1.331845 -1.276263 12 1 0 -0.530523 0.473928 1.470323 13 1 0 -1.008255 1.941547 0.608104 14 1 0 -1.971343 0.540701 -1.268439 15 1 0 -3.079250 -1.482182 -0.453848 16 1 0 -2.105630 -1.405388 1.116207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334919 0.000000 3 C 2.521576 1.508185 0.000000 4 C 3.626534 2.555429 1.555110 0.000000 5 C 4.403227 3.145116 2.556966 1.508720 0.000000 6 C 4.922541 3.783277 3.613527 2.529233 1.335169 7 H 1.089076 2.121995 2.789482 3.943082 4.997684 8 H 1.087785 2.121494 3.514793 4.512654 5.088088 9 H 2.099418 1.090056 2.209094 2.867512 2.902160 10 H 2.637629 2.139984 1.096463 2.178007 3.481591 11 H 3.212103 2.144652 1.099809 2.168846 2.744187 12 H 3.562760 2.765235 2.178494 1.095871 2.146553 13 H 4.466693 3.473556 2.163885 1.099115 2.135504 14 H 4.933818 3.607498 2.891673 2.207206 1.092041 15 H 5.756006 4.591982 4.503539 3.520490 2.122156 16 H 4.837822 3.905353 3.916680 2.799205 2.120243 6 7 8 9 10 6 C 0.000000 7 H 5.638651 0.000000 8 H 5.396906 1.848325 0.000000 9 H 3.290560 3.082343 2.448516 0.000000 10 H 4.537285 2.448878 3.723258 3.092258 0.000000 11 H 3.946875 3.518276 4.132785 2.573427 1.764445 12 H 2.660289 3.818088 4.366234 3.129586 2.548566 13 H 3.230148 4.588795 5.435060 3.889496 2.417828 14 H 2.098427 5.532966 5.633386 3.305021 3.834550 15 H 1.087720 6.555373 6.130500 3.917637 5.490009 16 H 1.088661 5.511787 5.231615 3.506150 4.712446 11 12 13 14 15 11 H 0.000000 12 H 3.072196 0.000000 13 H 2.517516 1.767924 0.000000 14 H 2.638625 3.095358 2.532058 0.000000 15 H 4.662256 3.744972 4.139889 2.446032 0.000000 16 H 4.499647 2.477537 3.558704 3.080882 1.849029 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 2.582823 -0.681791 0.184505 2 6 0 1.381148 -0.400291 -0.324164 3 6 0 0.709563 0.948280 -0.253801 4 6 0 -0.664072 0.907410 0.474089 5 6 0 -1.716676 0.141929 -0.288997 6 6 0 -2.331372 -0.964280 0.136591 7 1 0 3.183368 0.072069 0.691583 8 1 0 3.018336 -1.676138 0.114658 9 1 0 0.809308 -1.184651 -0.820150 10 1 0 1.368891 1.658707 0.258850 11 1 0 0.550788 1.335794 -1.270759 12 1 0 -0.532895 0.471666 1.471011 13 1 0 -1.006039 1.942796 0.612252 14 1 0 -1.967951 0.549475 -1.270486 15 1 0 -3.081409 -1.473722 -0.464284 16 1 0 -2.110873 -1.403539 1.107990 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0436967 1.8630610 1.6131150 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.5330536246 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.19D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "lxGauch3 6-31g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001024 0.000628 0.000837 Ang= -0.17 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611259103 A.U. after 12 cycles NFock= 12 Conv=0.42D-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 -0.000969239 -0.000358349 -0.000531671 2 6 0.000233368 0.002066552 0.000392550 3 6 -0.000624799 -0.002607817 0.001970930 4 6 0.000331032 -0.001547920 -0.002816188 5 6 0.001070646 -0.000037798 0.001908635 6 6 0.000203461 0.000821437 -0.000769658 7 1 -0.000441866 0.000040174 -0.000150194 8 1 -0.000372447 0.000413569 -0.000219242 9 1 0.000416655 -0.000586348 0.000154554 10 1 -0.000089310 0.000550696 -0.000008068 11 1 0.000142413 0.000436492 -0.000515637 12 1 -0.000077101 0.000161434 0.000598889 13 1 0.000082287 0.000429209 0.000304824 14 1 -0.000404905 -0.000642448 -0.000228120 15 1 0.000282768 0.000542153 0.000126763 16 1 0.000217038 0.000318963 -0.000218367 ------------------------------------------------------------------- Cartesian Forces: Max 0.002816188 RMS 0.000880783 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002014340 RMS 0.000605658 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= -2.12D-03 DEPred=-2.22D-03 R= 9.53D-01 TightC=F SS= 1.41D+00 RLast= 1.12D-01 DXNew= 5.0454D-01 3.3637D-01 Trust test= 9.53D-01 RLast= 1.12D-01 DXMaxT set to 3.36D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00644 0.00654 0.01710 0.01717 Eigenvalues --- 0.03194 0.03194 0.03196 0.03196 0.04003 Eigenvalues --- 0.04008 0.05347 0.05399 0.09384 0.09393 Eigenvalues --- 0.12854 0.12885 0.15899 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16009 0.21777 0.21976 Eigenvalues --- 0.22000 0.22011 0.27314 0.30931 0.31471 Eigenvalues --- 0.34848 0.35180 0.35424 0.35522 0.36322 Eigenvalues --- 0.36565 0.36645 0.36699 0.36795 0.37707 Eigenvalues --- 0.62839 0.66915 RFO step: Lambda=-1.01657927D-04 EMin= 2.29955238D-03 Quartic linear search produced a step of -0.02042. Iteration 1 RMS(Cart)= 0.01801225 RMS(Int)= 0.00012912 Iteration 2 RMS(Cart)= 0.00023479 RMS(Int)= 0.00000271 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000271 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52263 -0.00197 -0.00072 -0.00159 -0.00231 2.52032 R2 2.05806 -0.00029 -0.00055 0.00036 -0.00019 2.05787 R3 2.05562 -0.00051 -0.00055 -0.00023 -0.00079 2.05483 R4 2.85006 -0.00190 0.00001 -0.00591 -0.00590 2.84416 R5 2.05991 0.00014 -0.00058 0.00155 0.00097 2.06088 R6 2.93873 -0.00201 -0.00007 -0.00706 -0.00713 2.93160 R7 2.07201 0.00030 -0.00047 0.00179 0.00132 2.07333 R8 2.07834 0.00061 -0.00049 0.00269 0.00221 2.08055 R9 2.85107 -0.00188 0.00002 -0.00591 -0.00589 2.84518 R10 2.07090 0.00047 -0.00047 0.00227 0.00180 2.07270 R11 2.07703 0.00042 -0.00048 0.00214 0.00166 2.07869 R12 2.52310 -0.00199 -0.00072 -0.00162 -0.00234 2.52076 R13 2.06366 0.00006 -0.00057 0.00133 0.00076 2.06442 R14 2.05549 -0.00052 -0.00055 -0.00026 -0.00081 2.05468 R15 2.05727 -0.00028 -0.00055 0.00038 -0.00016 2.05711 A1 2.12685 -0.00031 0.00004 -0.00200 -0.00196 2.12489 A2 2.12786 -0.00013 -0.00005 -0.00069 -0.00074 2.12712 A3 2.02847 0.00044 0.00001 0.00268 0.00269 2.03117 A4 2.17928 -0.00002 -0.00012 0.00016 0.00005 2.17933 A5 2.08734 -0.00073 0.00011 -0.00467 -0.00456 2.08278 A6 2.01644 0.00074 0.00001 0.00454 0.00454 2.02098 A7 1.97324 0.00044 -0.00045 0.00377 0.00331 1.97655 A8 1.91071 0.00025 0.00010 0.00398 0.00407 1.91478 A9 1.91368 -0.00026 0.00003 -0.00195 -0.00192 1.91176 A10 1.90640 -0.00033 0.00003 -0.00127 -0.00125 1.90515 A11 1.89077 -0.00001 0.00011 -0.00095 -0.00084 1.88994 A12 1.86591 -0.00013 0.00022 -0.00409 -0.00387 1.86203 A13 1.97454 0.00032 -0.00045 0.00318 0.00272 1.97726 A14 1.90765 0.00010 -0.00004 0.00142 0.00138 1.90903 A15 1.88483 -0.00030 0.00016 -0.00264 -0.00248 1.88236 A16 1.91972 -0.00015 0.00010 -0.00004 0.00006 1.91978 A17 1.90124 0.00016 0.00005 0.00173 0.00178 1.90302 A18 1.87282 -0.00015 0.00020 -0.00409 -0.00389 1.86894 A19 2.18995 -0.00008 -0.00016 -0.00004 -0.00020 2.18976 A20 2.01060 0.00084 0.00003 0.00499 0.00502 2.01562 A21 2.08260 -0.00076 0.00012 -0.00494 -0.00482 2.07778 A22 2.12871 -0.00019 -0.00004 -0.00108 -0.00113 2.12758 A23 2.12406 -0.00025 0.00003 -0.00161 -0.00158 2.12248 A24 2.03041 0.00044 0.00001 0.00268 0.00270 2.03311 D1 -0.01260 0.00006 0.00003 0.00210 0.00213 -0.01047 D2 -3.13639 0.00002 0.00001 0.00014 0.00015 -3.13624 D3 3.13084 0.00014 0.00002 0.00466 0.00468 3.13552 D4 0.00705 0.00010 0.00000 0.00270 0.00270 0.00975 D5 -2.10956 -0.00004 0.00001 -0.00780 -0.00780 -2.11736 D6 0.02006 0.00002 -0.00018 -0.00398 -0.00416 0.01590 D7 2.06188 -0.00014 0.00016 -0.00775 -0.00759 2.05429 D8 1.01488 -0.00001 0.00003 -0.00600 -0.00597 1.00891 D9 -3.13869 0.00005 -0.00016 -0.00217 -0.00233 -3.14101 D10 -1.09686 -0.00011 0.00018 -0.00594 -0.00576 -1.10262 D11 -1.18235 0.00023 0.00002 0.02757 0.02760 -1.15476 D12 0.96307 0.00034 -0.00018 0.03078 0.03060 0.99367 D13 2.99517 0.00004 0.00014 0.02522 0.02536 3.02053 D14 2.96880 -0.00015 0.00018 0.02083 0.02101 2.98981 D15 -1.16896 -0.00004 -0.00002 0.02403 0.02401 -1.14495 D16 0.86314 -0.00033 0.00029 0.01848 0.01877 0.88191 D17 0.94232 0.00019 -0.00016 0.02690 0.02674 0.96906 D18 3.08774 0.00029 -0.00036 0.03010 0.02974 3.11748 D19 -1.16334 0.00000 -0.00005 0.02455 0.02450 -1.13885 D20 2.05655 0.00017 -0.00024 0.01016 0.00993 2.06648 D21 -1.07683 0.00015 -0.00028 0.00892 0.00863 -1.06820 D22 -0.08217 -0.00008 0.00005 0.00611 0.00616 -0.07601 D23 3.06763 -0.00010 0.00000 0.00487 0.00487 3.07250 D24 -2.13032 0.00010 -0.00028 0.01007 0.00979 -2.12054 D25 1.01948 0.00008 -0.00033 0.00882 0.00849 1.02798 D26 -3.13722 -0.00015 -0.00003 -0.00484 -0.00487 3.14110 D27 0.00871 -0.00007 -0.00005 -0.00242 -0.00248 0.00623 D28 -0.00415 -0.00012 0.00002 -0.00350 -0.00349 -0.00764 D29 -3.14141 -0.00004 0.00000 -0.00109 -0.00110 3.14068 Item Value Threshold Converged? Maximum Force 0.002014 0.000450 NO RMS Force 0.000606 0.000300 NO Maximum Displacement 0.057189 0.001800 NO RMS Displacement 0.017989 0.001200 NO Predicted change in Energy=-5.249916D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.577692 -0.682467 0.173913 2 6 0 1.377355 -0.394774 -0.331229 3 6 0 0.708933 0.951145 -0.247996 4 6 0 -0.666810 0.908392 0.467648 5 6 0 -1.707515 0.126859 -0.289305 6 6 0 -2.324074 -0.970590 0.152088 7 1 0 3.176963 0.066588 0.689333 8 1 0 3.012875 -1.675444 0.090333 9 1 0 0.808525 -1.176736 -0.835523 10 1 0 1.364907 1.658347 0.274811 11 1 0 0.558164 1.350720 -1.262766 12 1 0 -0.541007 0.489281 1.473403 13 1 0 -1.015279 1.944460 0.590606 14 1 0 -1.953479 0.510438 -1.282180 15 1 0 -3.069434 -1.490377 -0.444958 16 1 0 -2.110413 -1.389193 1.133981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333696 0.000000 3 C 2.517729 1.505063 0.000000 4 C 3.625453 2.552461 1.551336 0.000000 5 C 4.385496 3.128942 2.553503 1.505603 0.000000 6 C 4.910275 3.777001 3.612792 2.525208 1.333929 7 H 1.088975 2.119668 2.784277 3.941113 4.981916 8 H 1.087370 2.119612 3.510212 4.512057 5.067001 9 H 2.096000 1.090570 2.209747 2.867512 2.885856 10 H 2.638265 2.140735 1.097161 2.174280 3.479003 11 H 3.205681 2.141398 1.100977 2.165768 2.752956 12 H 3.576025 2.778194 2.176897 1.096824 2.144581 13 H 4.470327 3.470806 2.159360 1.099993 2.134738 14 H 4.906602 3.580248 2.890017 2.208118 1.092444 15 H 5.738097 4.581180 4.502875 3.515615 2.120024 16 H 4.837305 3.911552 3.916089 2.794081 2.118132 6 7 8 9 10 6 C 0.000000 7 H 5.623680 0.000000 8 H 5.383647 1.849433 0.000000 9 H 3.291055 3.079048 2.442351 0.000000 10 H 4.531551 2.447258 3.723439 3.095173 0.000000 11 H 3.962019 3.509671 4.124821 2.575510 1.763409 12 H 2.656393 3.823184 4.385087 3.150870 2.536897 13 H 3.225331 4.594676 5.438750 3.886124 2.418031 14 H 2.094734 5.514101 5.597012 3.267220 3.841042 15 H 1.087292 6.536684 6.108622 3.910176 5.485974 16 H 1.088574 5.502123 5.236337 3.527645 4.701438 11 12 13 14 15 11 H 0.000000 12 H 3.071950 0.000000 13 H 2.502647 1.766864 0.000000 14 H 2.648548 3.096573 2.538497 0.000000 15 H 4.679756 3.740601 4.134011 2.439172 0.000000 16 H 4.513627 2.471215 3.550748 3.077509 1.850137 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 2.574329 -0.688116 0.186478 2 6 0 1.377060 -0.397516 -0.324250 3 6 0 0.712275 0.950480 -0.245624 4 6 0 -0.666690 0.912709 0.464074 5 6 0 -1.706403 0.133295 -0.296421 6 6 0 -2.328128 -0.961762 0.143665 7 1 0 3.173570 0.059818 0.703559 8 1 0 3.006926 -1.682482 0.106045 9 1 0 0.808114 -1.178432 -0.830031 10 1 0 1.368061 1.656403 0.279143 11 1 0 0.567109 1.349207 -1.261545 12 1 0 -0.546509 0.494507 1.470893 13 1 0 -1.012618 1.949958 0.584207 14 1 0 -1.946906 0.516336 -1.290840 15 1 0 -3.072420 -1.480101 -0.455967 16 1 0 -2.119984 -1.379745 1.127006 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0286410 1.8725155 1.6193673 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.7956960396 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.12D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "lxGauch3 6-31g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001939 0.000760 0.000363 Ang= 0.24 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611319644 A.U. after 11 cycles NFock= 11 Conv=0.38D-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 0.000175964 -0.000227099 -0.000077369 2 6 0.000086952 0.000475706 -0.000008991 3 6 -0.000324785 -0.000635917 0.000412718 4 6 0.000167923 -0.000202221 -0.000723503 5 6 0.000122186 0.000262069 0.000344405 6 6 -0.000235388 -0.000038367 -0.000031700 7 1 -0.000180197 -0.000104975 -0.000055797 8 1 -0.000135989 0.000228748 -0.000029195 9 1 0.000201286 0.000022020 0.000186794 10 1 -0.000056289 -0.000011515 -0.000109609 11 1 0.000106149 0.000153663 -0.000064896 12 1 -0.000083659 0.000063744 0.000028865 13 1 -0.000015144 -0.000002138 0.000175586 14 1 -0.000041880 -0.000248440 0.000051665 15 1 0.000185932 0.000174730 0.000092350 16 1 0.000026939 0.000089992 -0.000191323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000723503 RMS 0.000220419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000572999 RMS 0.000157114 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.05D-05 DEPred=-5.25D-05 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 8.33D-02 DXNew= 5.6570D-01 2.4995D-01 Trust test= 1.15D+00 RLast= 8.33D-02 DXMaxT set to 3.36D-01 ITU= 1 1 0 Eigenvalues --- 0.00262 0.00605 0.00652 0.01703 0.01709 Eigenvalues --- 0.03144 0.03194 0.03195 0.03208 0.03959 Eigenvalues --- 0.04048 0.04884 0.05394 0.09411 0.09467 Eigenvalues --- 0.12765 0.12941 0.14517 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16011 0.20730 0.21971 Eigenvalues --- 0.22001 0.22024 0.27757 0.31004 0.31480 Eigenvalues --- 0.34909 0.35185 0.35507 0.35533 0.36340 Eigenvalues --- 0.36636 0.36655 0.36713 0.36795 0.37460 Eigenvalues --- 0.62838 0.66186 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.58927619D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.18248 -0.18248 Iteration 1 RMS(Cart)= 0.01149249 RMS(Int)= 0.00002467 Iteration 2 RMS(Cart)= 0.00004840 RMS(Int)= 0.00000150 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000150 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52032 -0.00017 -0.00042 -0.00001 -0.00043 2.51989 R2 2.05787 -0.00020 -0.00003 -0.00047 -0.00050 2.05736 R3 2.05483 -0.00026 -0.00014 -0.00064 -0.00078 2.05405 R4 2.84416 -0.00029 -0.00108 -0.00087 -0.00195 2.84221 R5 2.06088 -0.00021 0.00018 -0.00052 -0.00035 2.06053 R6 2.93160 -0.00023 -0.00130 -0.00071 -0.00201 2.92959 R7 2.07333 -0.00009 0.00024 -0.00022 0.00003 2.07336 R8 2.08055 0.00010 0.00040 0.00041 0.00082 2.08136 R9 2.84518 -0.00030 -0.00107 -0.00094 -0.00201 2.84317 R10 2.07270 -0.00001 0.00033 0.00006 0.00039 2.07309 R11 2.07869 0.00002 0.00030 0.00016 0.00047 2.07915 R12 2.52076 -0.00022 -0.00043 -0.00010 -0.00053 2.52023 R13 2.06442 -0.00013 0.00014 -0.00026 -0.00012 2.06429 R14 2.05468 -0.00026 -0.00015 -0.00065 -0.00080 2.05389 R15 2.05711 -0.00020 -0.00003 -0.00047 -0.00050 2.05660 A1 2.12489 -0.00005 -0.00036 -0.00033 -0.00069 2.12420 A2 2.12712 -0.00003 -0.00013 -0.00018 -0.00032 2.12680 A3 2.03117 0.00008 0.00049 0.00052 0.00101 2.03218 A4 2.17933 0.00015 0.00001 0.00087 0.00087 2.18020 A5 2.08278 -0.00025 -0.00083 -0.00154 -0.00238 2.08040 A6 2.02098 0.00009 0.00083 0.00068 0.00151 2.02249 A7 1.97655 0.00057 0.00060 0.00371 0.00431 1.98087 A8 1.91478 -0.00020 0.00074 -0.00154 -0.00080 1.91398 A9 1.91176 -0.00013 -0.00035 0.00033 -0.00002 1.91174 A10 1.90515 -0.00015 -0.00023 -0.00095 -0.00118 1.90397 A11 1.88994 -0.00012 -0.00015 0.00020 0.00005 1.88998 A12 1.86203 0.00000 -0.00071 -0.00208 -0.00279 1.85925 A13 1.97726 0.00046 0.00050 0.00310 0.00359 1.98085 A14 1.90903 -0.00004 0.00025 0.00056 0.00081 1.90984 A15 1.88236 -0.00012 -0.00045 -0.00060 -0.00105 1.88130 A16 1.91978 -0.00017 0.00001 -0.00052 -0.00051 1.91927 A17 1.90302 -0.00012 0.00032 -0.00075 -0.00043 1.90259 A18 1.86894 -0.00003 -0.00071 -0.00209 -0.00280 1.86614 A19 2.18976 0.00006 -0.00004 0.00040 0.00036 2.19012 A20 2.01562 0.00018 0.00092 0.00121 0.00213 2.01775 A21 2.07778 -0.00024 -0.00088 -0.00161 -0.00249 2.07530 A22 2.12758 -0.00006 -0.00021 -0.00040 -0.00060 2.12698 A23 2.12248 -0.00002 -0.00029 -0.00012 -0.00041 2.12207 A24 2.03311 0.00008 0.00049 0.00052 0.00102 2.03412 D1 -0.01047 0.00005 0.00039 0.00195 0.00233 -0.00813 D2 -3.13624 0.00004 0.00003 0.00135 0.00138 -3.13486 D3 3.13552 0.00003 0.00085 0.00115 0.00200 3.13752 D4 0.00975 0.00002 0.00049 0.00055 0.00105 0.01080 D5 -2.11736 0.00000 -0.00142 -0.00400 -0.00543 -2.12279 D6 0.01590 0.00005 -0.00076 -0.00378 -0.00454 0.01136 D7 2.05429 -0.00014 -0.00138 -0.00699 -0.00838 2.04592 D8 1.00891 0.00001 -0.00109 -0.00344 -0.00453 1.00438 D9 -3.14101 0.00006 -0.00042 -0.00322 -0.00364 3.13853 D10 -1.10262 -0.00014 -0.00105 -0.00644 -0.00749 -1.11010 D11 -1.15476 -0.00006 0.00504 -0.01274 -0.00770 -1.16246 D12 0.99367 0.00001 0.00558 -0.01082 -0.00524 0.98843 D13 3.02053 -0.00011 0.00463 -0.01333 -0.00870 3.01182 D14 2.98981 -0.00008 0.00383 -0.01261 -0.00877 2.98103 D15 -1.14495 -0.00001 0.00438 -0.01069 -0.00631 -1.15126 D16 0.88191 -0.00013 0.00343 -0.01320 -0.00977 0.87213 D17 0.96906 0.00006 0.00488 -0.00975 -0.00487 0.96419 D18 3.11748 0.00014 0.00543 -0.00783 -0.00240 3.11508 D19 -1.13885 0.00001 0.00447 -0.01034 -0.00587 -1.14471 D20 2.06648 0.00008 0.00181 0.00879 0.01061 2.07708 D21 -1.06820 0.00007 0.00158 0.00840 0.00998 -1.05822 D22 -0.07601 -0.00007 0.00112 0.00625 0.00738 -0.06863 D23 3.07250 -0.00007 0.00089 0.00586 0.00675 3.07925 D24 -2.12054 0.00013 0.00179 0.00952 0.01130 -2.10923 D25 1.02798 0.00013 0.00155 0.00912 0.01067 1.03865 D26 3.14110 -0.00001 -0.00089 -0.00020 -0.00109 3.14001 D27 0.00623 -0.00004 -0.00045 -0.00160 -0.00205 0.00418 D28 -0.00764 0.00000 -0.00064 0.00021 -0.00043 -0.00806 D29 3.14068 -0.00004 -0.00020 -0.00119 -0.00139 3.13930 Item Value Threshold Converged? Maximum Force 0.000573 0.000450 NO RMS Force 0.000157 0.000300 YES Maximum Displacement 0.037570 0.001800 NO RMS Displacement 0.011475 0.001200 NO Predicted change in Energy=-8.949862D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.588678 -0.676225 0.171148 2 6 0 1.384727 -0.396142 -0.329042 3 6 0 0.708901 0.944957 -0.246422 4 6 0 -0.666700 0.900928 0.467110 5 6 0 -1.710669 0.126144 -0.290172 6 6 0 -2.338269 -0.964181 0.152466 7 1 0 3.184667 0.076942 0.683812 8 1 0 3.029130 -1.666289 0.086022 9 1 0 0.820213 -1.183572 -0.829263 10 1 0 1.361472 1.655672 0.275906 11 1 0 0.559013 1.344994 -1.261610 12 1 0 -0.543008 0.479227 1.472268 13 1 0 -1.012369 1.937591 0.595053 14 1 0 -1.951830 0.506844 -1.285259 15 1 0 -3.086260 -1.478248 -0.445476 16 1 0 -2.130294 -1.381994 1.135620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333467 0.000000 3 C 2.517173 1.504033 0.000000 4 C 3.629393 2.554331 1.550273 0.000000 5 C 4.397840 3.139390 2.554738 1.504538 0.000000 6 C 4.935390 3.796738 3.617895 2.524237 1.333649 7 H 1.088709 2.118835 2.783559 3.944482 4.991530 8 H 1.086955 2.118870 3.508930 4.516081 5.081341 9 H 2.094204 1.090387 2.209690 2.869954 2.900231 10 H 2.637187 2.139263 1.097175 2.172483 3.478211 11 H 3.202758 2.140804 1.101409 2.165188 2.753314 12 H 3.582658 2.779775 2.176712 1.097030 2.143430 13 H 4.469818 3.470783 2.157817 1.100239 2.133679 14 H 4.912941 3.586412 2.889743 2.208542 1.092378 15 H 5.764406 4.601547 4.507193 3.513909 2.119067 16 H 4.867958 3.933512 3.922470 2.792982 2.117416 6 7 8 9 10 6 C 0.000000 7 H 5.645271 0.000000 8 H 5.413534 1.849431 0.000000 9 H 3.314806 3.077163 2.439277 0.000000 10 H 4.535080 2.445979 3.721903 3.094458 0.000000 11 H 3.965620 3.505236 4.121336 2.578526 1.761935 12 H 2.654857 3.831325 4.391478 3.149653 2.538178 13 H 3.220897 4.591841 5.438821 3.889562 2.411733 14 H 2.092917 5.517758 5.604720 3.278668 3.838622 15 H 1.086871 6.558843 6.141322 3.936325 5.488549 16 H 1.088308 5.530048 5.272773 3.550441 4.707330 11 12 13 14 15 11 H 0.000000 12 H 3.072147 0.000000 13 H 2.503519 1.765399 0.000000 14 H 2.647147 3.096691 2.542675 0.000000 15 H 4.682390 3.738660 4.129368 2.435725 0.000000 16 H 4.518356 2.469201 3.544237 3.075746 1.850134 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 2.584854 -0.682442 0.185799 2 6 0 1.384281 -0.399554 -0.320891 3 6 0 0.712614 0.944023 -0.244885 4 6 0 -0.666547 0.906437 0.462113 5 6 0 -1.709478 0.133279 -0.298254 6 6 0 -2.342894 -0.953802 0.144078 7 1 0 3.180917 0.069996 0.699445 8 1 0 3.022352 -1.674198 0.105274 9 1 0 0.819516 -1.186330 -0.821857 10 1 0 1.365069 1.653843 0.278805 11 1 0 0.568971 1.342007 -1.261780 12 1 0 -0.549125 0.486852 1.468908 13 1 0 -1.009312 1.944580 0.585795 14 1 0 -1.944555 0.512285 -1.295441 15 1 0 -3.089735 -1.466844 -0.456176 16 1 0 -2.141072 -1.369840 1.129265 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0999711 1.8577843 1.6115713 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.7006075340 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.12D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "lxGauch3 6-31g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000580 0.000226 0.000238 Ang= 0.08 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611327524 A.U. after 10 cycles NFock= 10 Conv=0.30D-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 0.000173039 0.000025028 0.000048051 2 6 -0.000119699 -0.000161634 -0.000059177 3 6 -0.000044215 0.000286048 -0.000029729 4 6 0.000054650 0.000200265 0.000092693 5 6 -0.000011447 -0.000011370 -0.000238803 6 6 -0.000079516 -0.000143470 0.000137523 7 1 0.000024879 -0.000028414 0.000006267 8 1 0.000000861 0.000003745 0.000007951 9 1 -0.000057891 0.000019515 0.000003143 10 1 0.000007067 -0.000051015 -0.000010485 11 1 0.000028926 -0.000047809 0.000067406 12 1 -0.000013385 -0.000009583 -0.000073577 13 1 -0.000002692 -0.000055162 0.000013833 14 1 0.000076882 0.000010571 0.000041576 15 1 -0.000016106 -0.000004717 0.000011073 16 1 -0.000021352 -0.000031998 -0.000017746 ------------------------------------------------------------------- Cartesian Forces: Max 0.000286048 RMS 0.000085498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000246950 RMS 0.000059431 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -7.88D-06 DEPred=-8.95D-06 R= 8.80D-01 TightC=F SS= 1.41D+00 RLast= 3.62D-02 DXNew= 5.6570D-01 1.0865D-01 Trust test= 8.80D-01 RLast= 3.62D-02 DXMaxT set to 3.36D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00266 0.00512 0.00653 0.01696 0.01706 Eigenvalues --- 0.03127 0.03195 0.03197 0.03208 0.03969 Eigenvalues --- 0.04051 0.05151 0.05394 0.09445 0.09471 Eigenvalues --- 0.12768 0.12981 0.15523 0.15999 0.16000 Eigenvalues --- 0.16000 0.16007 0.16104 0.21564 0.21973 Eigenvalues --- 0.22011 0.22198 0.27664 0.31470 0.31777 Eigenvalues --- 0.35010 0.35185 0.35506 0.35554 0.36356 Eigenvalues --- 0.36630 0.36653 0.36712 0.36795 0.37321 Eigenvalues --- 0.62854 0.68264 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-5.01056881D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.84350 0.21152 -0.05502 Iteration 1 RMS(Cart)= 0.00404688 RMS(Int)= 0.00000658 Iteration 2 RMS(Cart)= 0.00001103 RMS(Int)= 0.00000029 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51989 0.00020 -0.00006 0.00030 0.00024 2.52013 R2 2.05736 -0.00001 0.00007 -0.00012 -0.00005 2.05731 R3 2.05405 0.00000 0.00008 -0.00015 -0.00007 2.05398 R4 2.84221 0.00014 -0.00002 0.00026 0.00024 2.84245 R5 2.06053 0.00002 0.00011 -0.00011 0.00000 2.06053 R6 2.92959 0.00000 -0.00008 -0.00004 -0.00011 2.92948 R7 2.07336 -0.00003 0.00007 -0.00015 -0.00009 2.07327 R8 2.08136 -0.00008 -0.00001 -0.00014 -0.00014 2.08122 R9 2.84317 0.00016 -0.00001 0.00029 0.00028 2.84345 R10 2.07309 -0.00006 0.00004 -0.00017 -0.00013 2.07296 R11 2.07915 -0.00005 0.00002 -0.00011 -0.00009 2.07906 R12 2.52023 0.00025 -0.00005 0.00034 0.00029 2.52052 R13 2.06429 -0.00005 0.00006 -0.00020 -0.00014 2.06416 R14 2.05389 0.00001 0.00008 -0.00013 -0.00005 2.05384 R15 2.05660 -0.00001 0.00007 -0.00013 -0.00006 2.05655 A1 2.12420 0.00005 0.00000 0.00022 0.00022 2.12442 A2 2.12680 -0.00002 0.00001 -0.00015 -0.00014 2.12667 A3 2.03218 -0.00003 -0.00001 -0.00007 -0.00008 2.03209 A4 2.18020 0.00003 -0.00013 0.00034 0.00020 2.18041 A5 2.08040 0.00004 0.00012 -0.00005 0.00007 2.08047 A6 2.02249 -0.00008 0.00001 -0.00028 -0.00027 2.02222 A7 1.98087 -0.00012 -0.00049 0.00029 -0.00021 1.98066 A8 1.91398 0.00003 0.00035 -0.00019 0.00016 1.91414 A9 1.91174 0.00000 -0.00010 -0.00031 -0.00041 1.91133 A10 1.90397 0.00008 0.00012 0.00044 0.00056 1.90452 A11 1.88998 0.00003 -0.00005 -0.00003 -0.00009 1.88989 A12 1.85925 -0.00001 0.00022 -0.00023 0.00000 1.85925 A13 1.98085 -0.00007 -0.00041 0.00037 -0.00005 1.98080 A14 1.90984 0.00003 -0.00005 0.00002 -0.00003 1.90981 A15 1.88130 0.00003 0.00003 0.00032 0.00035 1.88165 A16 1.91927 -0.00002 0.00008 -0.00065 -0.00056 1.91871 A17 1.90259 0.00004 0.00016 0.00024 0.00040 1.90299 A18 1.86614 -0.00001 0.00022 -0.00031 -0.00009 1.86605 A19 2.19012 0.00000 -0.00007 0.00009 0.00002 2.19015 A20 2.01775 -0.00007 -0.00006 -0.00014 -0.00019 2.01756 A21 2.07530 0.00007 0.00012 0.00005 0.00017 2.07547 A22 2.12698 -0.00001 0.00003 -0.00011 -0.00008 2.12690 A23 2.12207 0.00004 -0.00002 0.00023 0.00021 2.12227 A24 2.03412 -0.00004 -0.00001 -0.00011 -0.00013 2.03400 D1 -0.00813 0.00000 -0.00025 0.00060 0.00035 -0.00778 D2 -3.13486 0.00000 -0.00021 0.00012 -0.00009 -3.13495 D3 3.13752 0.00000 -0.00006 0.00033 0.00028 3.13780 D4 0.01080 -0.00001 -0.00002 -0.00015 -0.00016 0.01063 D5 -2.12279 -0.00005 0.00042 -0.00401 -0.00359 -2.12638 D6 0.01136 -0.00001 0.00048 -0.00338 -0.00290 0.00847 D7 2.04592 -0.00001 0.00089 -0.00394 -0.00304 2.04287 D8 1.00438 -0.00004 0.00038 -0.00354 -0.00316 1.00122 D9 3.13853 -0.00001 0.00044 -0.00291 -0.00247 3.13606 D10 -1.11010 0.00000 0.00085 -0.00347 -0.00261 -1.11272 D11 -1.16246 0.00007 0.00272 0.00340 0.00613 -1.15633 D12 0.98843 0.00001 0.00250 0.00284 0.00534 0.99377 D13 3.01182 0.00004 0.00276 0.00265 0.00541 3.01723 D14 2.98103 0.00006 0.00253 0.00312 0.00565 2.98668 D15 -1.15126 0.00000 0.00231 0.00255 0.00486 -1.14639 D16 0.87213 0.00003 0.00256 0.00237 0.00493 0.87707 D17 0.96419 0.00001 0.00223 0.00317 0.00540 0.96959 D18 3.11508 -0.00004 0.00201 0.00261 0.00462 3.11970 D19 -1.14471 -0.00002 0.00227 0.00242 0.00469 -1.14003 D20 2.07708 0.00000 -0.00111 0.00393 0.00282 2.07990 D21 -1.05822 0.00000 -0.00109 0.00347 0.00238 -1.05584 D22 -0.06863 0.00003 -0.00082 0.00413 0.00331 -0.06532 D23 3.07925 0.00002 -0.00079 0.00367 0.00288 3.08213 D24 -2.10923 0.00003 -0.00123 0.00474 0.00350 -2.10573 D25 1.03865 0.00002 -0.00120 0.00428 0.00307 1.04172 D26 3.14001 -0.00002 -0.00010 -0.00051 -0.00060 3.13940 D27 0.00418 -0.00001 0.00018 -0.00077 -0.00059 0.00359 D28 -0.00806 -0.00001 -0.00013 -0.00003 -0.00016 -0.00822 D29 3.13930 -0.00001 0.00016 -0.00030 -0.00014 3.13915 Item Value Threshold Converged? Maximum Force 0.000247 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.012062 0.001800 NO RMS Displacement 0.004046 0.001200 NO Predicted change in Energy=-1.115965D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.588008 -0.677417 0.169030 2 6 0 1.383685 -0.395036 -0.329304 3 6 0 0.709416 0.946825 -0.244096 4 6 0 -0.667585 0.902224 0.466564 5 6 0 -1.708691 0.123784 -0.291206 6 6 0 -2.337701 -0.964908 0.153912 7 1 0 3.185640 0.073986 0.682308 8 1 0 3.027034 -1.667880 0.081669 9 1 0 0.817636 -1.180868 -0.830303 10 1 0 1.362028 1.655424 0.280954 11 1 0 0.561791 1.349383 -1.258536 12 1 0 -0.545453 0.482431 1.472637 13 1 0 -1.015209 1.938478 0.592092 14 1 0 -1.946481 0.500461 -1.288553 15 1 0 -3.083742 -1.481373 -0.444351 16 1 0 -2.132974 -1.378865 1.139344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333593 0.000000 3 C 2.517528 1.504158 0.000000 4 C 3.630795 2.554211 1.550212 0.000000 5 C 4.394925 3.135827 2.554771 1.504688 0.000000 6 C 4.934114 3.795650 3.619123 2.524523 1.333804 7 H 1.088681 2.119053 2.784198 3.947134 4.990460 8 H 1.086919 2.118874 3.509154 4.517055 5.077025 9 H 2.094360 1.090386 2.209622 2.868277 2.893971 10 H 2.637746 2.139456 1.097129 2.172807 3.478880 11 H 3.201784 2.140556 1.101333 2.165014 2.755523 12 H 3.586532 2.781818 2.176586 1.096962 2.143103 13 H 4.472702 3.471159 2.157988 1.100192 2.134068 14 H 4.906479 3.579396 2.888584 2.208489 1.092306 15 H 5.761192 4.599051 4.508248 3.514131 2.119139 16 H 4.870442 3.935954 3.924528 2.793450 2.117650 6 7 8 9 10 6 C 0.000000 7 H 5.644980 0.000000 8 H 5.411078 1.849330 0.000000 9 H 3.312320 3.077351 2.439326 0.000000 10 H 4.535446 2.446956 3.722407 3.094480 0.000000 11 H 3.969635 3.504012 4.120370 2.578955 1.761837 12 H 2.654426 3.835688 4.395599 3.150889 2.536632 13 H 3.220347 4.596912 5.441147 3.887524 2.414163 14 H 2.093100 5.514058 5.595986 3.267599 3.839729 15 H 1.086845 6.556955 6.136209 3.931923 5.489120 16 H 1.088278 5.532388 5.275214 3.553141 4.707312 11 12 13 14 15 11 H 0.000000 12 H 3.071953 0.000000 13 H 2.501756 1.765249 0.000000 14 H 2.648206 3.096349 2.544009 0.000000 15 H 4.686789 3.738219 4.128974 2.435921 0.000000 16 H 4.522712 2.468953 3.543112 3.075928 1.850016 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 2.583807 -0.684352 0.185701 2 6 0 1.383209 -0.399276 -0.320035 3 6 0 0.713527 0.945385 -0.243201 4 6 0 -0.667380 0.908464 0.460281 5 6 0 -1.707361 0.131194 -0.300231 6 6 0 -2.342794 -0.953542 0.145418 7 1 0 3.181518 0.066656 0.699464 8 1 0 3.019578 -1.676751 0.104210 9 1 0 0.816887 -1.184786 -0.821228 10 1 0 1.365994 1.653427 0.282779 11 1 0 0.572793 1.344847 -1.259842 12 1 0 -0.552159 0.491832 1.468481 13 1 0 -1.011783 1.946450 0.580260 14 1 0 -1.938445 0.505174 -1.300166 15 1 0 -3.087581 -1.469368 -0.454956 16 1 0 -2.144848 -1.364721 1.133396 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0909039 1.8591258 1.6120187 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.7048225178 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.12D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "lxGauch3 6-31g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000454 0.000173 0.000118 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=19626819. 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. SCF Done: E(RB3LYP) = -234.611328843 A.U. after 8 cycles NFock= 8 Conv=0.66D-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 0.000014572 0.000048401 -0.000004948 2 6 0.000027302 -0.000121966 0.000014324 3 6 -0.000054618 0.000152441 -0.000066068 4 6 0.000067869 0.000066607 0.000109296 5 6 -0.000063576 -0.000038456 -0.000116735 6 6 0.000007906 0.000019318 0.000051389 7 1 0.000014909 -0.000005539 0.000016437 8 1 0.000013309 -0.000018785 -0.000000387 9 1 -0.000032304 0.000012753 0.000012232 10 1 -0.000008804 -0.000022265 0.000013116 11 1 0.000015094 -0.000023075 0.000011768 12 1 0.000004502 -0.000018019 -0.000016881 13 1 -0.000015120 -0.000028766 -0.000010383 14 1 0.000032761 0.000009506 -0.000005071 15 1 -0.000020145 -0.000013709 -0.000009633 16 1 -0.000003658 -0.000018447 0.000001544 ------------------------------------------------------------------- Cartesian Forces: Max 0.000152441 RMS 0.000045708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000092675 RMS 0.000022486 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.32D-06 DEPred=-1.12D-06 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 1.89D-02 DXNew= 5.6570D-01 5.6804D-02 Trust test= 1.18D+00 RLast= 1.89D-02 DXMaxT set to 3.36D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00301 0.00410 0.00650 0.01691 0.01706 Eigenvalues --- 0.03120 0.03195 0.03197 0.03209 0.03968 Eigenvalues --- 0.04369 0.05101 0.05399 0.09413 0.09469 Eigenvalues --- 0.12883 0.13000 0.15148 0.15935 0.16000 Eigenvalues --- 0.16000 0.16007 0.16010 0.21399 0.21933 Eigenvalues --- 0.21973 0.22171 0.27483 0.30964 0.31492 Eigenvalues --- 0.34945 0.35189 0.35483 0.35561 0.36354 Eigenvalues --- 0.36642 0.36665 0.36718 0.36796 0.37542 Eigenvalues --- 0.62868 0.67650 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-9.80651855D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.34868 -0.28813 -0.09827 0.03772 Iteration 1 RMS(Cart)= 0.00257730 RMS(Int)= 0.00000247 Iteration 2 RMS(Cart)= 0.00000359 RMS(Int)= 0.00000020 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52013 0.00003 0.00014 -0.00008 0.00007 2.52019 R2 2.05731 0.00001 -0.00004 0.00005 0.00000 2.05731 R3 2.05398 0.00002 -0.00004 0.00008 0.00004 2.05401 R4 2.84245 0.00009 0.00019 0.00014 0.00032 2.84277 R5 2.06053 0.00000 -0.00006 0.00007 0.00001 2.06054 R6 2.92948 0.00000 0.00011 -0.00029 -0.00018 2.92929 R7 2.07327 -0.00001 -0.00008 0.00002 -0.00006 2.07322 R8 2.08122 -0.00002 -0.00008 0.00001 -0.00007 2.08114 R9 2.84345 0.00009 0.00020 0.00011 0.00031 2.84376 R10 2.07296 -0.00001 -0.00009 0.00006 -0.00003 2.07293 R11 2.07906 -0.00002 -0.00007 -0.00002 -0.00009 2.07898 R12 2.52052 0.00003 0.00016 -0.00008 0.00008 2.52060 R13 2.06416 0.00000 -0.00008 0.00005 -0.00003 2.06413 R14 2.05384 0.00002 -0.00003 0.00008 0.00004 2.05388 R15 2.05655 0.00001 -0.00004 0.00004 0.00000 2.05655 A1 2.12442 0.00002 0.00011 0.00009 0.00020 2.12462 A2 2.12667 -0.00001 -0.00004 -0.00009 -0.00012 2.12654 A3 2.03209 -0.00001 -0.00007 0.00000 -0.00007 2.03202 A4 2.18041 0.00000 0.00012 -0.00005 0.00007 2.18048 A5 2.08047 0.00003 0.00005 0.00013 0.00018 2.08065 A6 2.02222 -0.00003 -0.00017 -0.00007 -0.00024 2.02198 A7 1.98066 -0.00004 0.00006 -0.00031 -0.00024 1.98042 A8 1.91414 0.00000 -0.00015 0.00013 -0.00001 1.91413 A9 1.91133 0.00000 -0.00007 -0.00010 -0.00017 1.91116 A10 1.90452 0.00001 0.00017 -0.00001 0.00016 1.90469 A11 1.88989 0.00002 0.00000 0.00013 0.00013 1.89002 A12 1.85925 0.00000 -0.00002 0.00018 0.00016 1.85941 A13 1.98080 -0.00003 0.00010 -0.00028 -0.00018 1.98063 A14 1.90981 0.00001 -0.00001 0.00017 0.00015 1.90996 A15 1.88165 0.00002 0.00015 -0.00001 0.00014 1.88179 A16 1.91871 0.00001 -0.00023 0.00016 -0.00007 1.91864 A17 1.90299 -0.00001 0.00005 -0.00020 -0.00016 1.90283 A18 1.86605 0.00000 -0.00005 0.00018 0.00012 1.86617 A19 2.19015 -0.00002 0.00004 -0.00018 -0.00014 2.19000 A20 2.01756 -0.00002 -0.00013 0.00003 -0.00010 2.01746 A21 2.07547 0.00004 0.00009 0.00016 0.00025 2.07571 A22 2.12690 0.00000 -0.00002 -0.00004 -0.00006 2.12684 A23 2.12227 0.00002 0.00011 0.00005 0.00015 2.12242 A24 2.03400 -0.00001 -0.00008 0.00000 -0.00009 2.03391 D1 -0.00778 0.00001 0.00018 0.00035 0.00054 -0.00725 D2 -3.13495 0.00000 0.00005 0.00004 0.00009 -3.13486 D3 3.13780 0.00001 0.00004 0.00044 0.00048 3.13828 D4 0.01063 0.00000 -0.00010 0.00013 0.00004 0.01067 D5 -2.12638 -0.00001 -0.00129 -0.00232 -0.00360 -2.12998 D6 0.00847 -0.00002 -0.00113 -0.00245 -0.00357 0.00489 D7 2.04287 -0.00001 -0.00128 -0.00220 -0.00349 2.03939 D8 1.00122 -0.00001 -0.00115 -0.00202 -0.00317 0.99805 D9 3.13606 -0.00002 -0.00099 -0.00214 -0.00314 3.13293 D10 -1.11272 -0.00001 -0.00115 -0.00190 -0.00305 -1.11576 D11 -1.15633 -0.00001 0.00063 -0.00109 -0.00046 -1.15680 D12 0.99377 -0.00001 0.00039 -0.00095 -0.00056 0.99322 D13 3.01723 0.00001 0.00040 -0.00065 -0.00025 3.01698 D14 2.98668 0.00000 0.00065 -0.00104 -0.00040 2.98629 D15 -1.14639 0.00000 0.00041 -0.00090 -0.00049 -1.14689 D16 0.87707 0.00002 0.00042 -0.00061 -0.00019 0.87688 D17 0.96959 -0.00002 0.00058 -0.00132 -0.00074 0.96885 D18 3.11970 -0.00002 0.00034 -0.00118 -0.00084 3.11886 D19 -1.14003 0.00000 0.00035 -0.00089 -0.00053 -1.14056 D20 2.07990 0.00001 0.00125 0.00227 0.00352 2.08341 D21 -1.05584 0.00001 0.00111 0.00192 0.00303 -1.05281 D22 -0.06532 0.00002 0.00137 0.00212 0.00349 -0.06183 D23 3.08213 0.00001 0.00123 0.00178 0.00301 3.08513 D24 -2.10573 0.00001 0.00154 0.00194 0.00347 -2.10225 D25 1.04172 0.00001 0.00140 0.00159 0.00299 1.04471 D26 3.13940 -0.00001 -0.00009 -0.00050 -0.00059 3.13881 D27 0.00359 -0.00001 -0.00024 -0.00043 -0.00067 0.00292 D28 -0.00822 0.00000 0.00005 -0.00014 -0.00009 -0.00831 D29 3.13915 0.00000 -0.00009 -0.00008 -0.00017 3.13898 Item Value Threshold Converged? Maximum Force 0.000093 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.008996 0.001800 NO RMS Displacement 0.002577 0.001200 NO Predicted change in Energy=-2.974168D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.589941 -0.676420 0.167516 2 6 0 1.384128 -0.395221 -0.327971 3 6 0 0.709458 0.946647 -0.243024 4 6 0 -0.667763 0.901353 0.466950 5 6 0 -1.708304 0.122987 -0.292001 6 6 0 -2.339914 -0.963988 0.153749 7 1 0 3.188657 0.075710 0.678468 8 1 0 3.029163 -1.666805 0.080022 9 1 0 0.817021 -1.181792 -0.826619 10 1 0 1.361663 1.655335 0.282348 11 1 0 0.562230 1.349003 -1.257559 12 1 0 -0.546174 0.480946 1.472816 13 1 0 -1.015881 1.937356 0.592782 14 1 0 -1.943398 0.498555 -1.290386 15 1 0 -3.085690 -1.480195 -0.445109 16 1 0 -2.137734 -1.376820 1.140179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333629 0.000000 3 C 2.517758 1.504328 0.000000 4 C 3.632034 2.554068 1.550114 0.000000 5 C 4.396034 3.135756 2.554679 1.504854 0.000000 6 C 4.938255 3.797899 3.620307 2.524615 1.333844 7 H 1.088683 2.119202 2.784619 3.949481 4.992421 8 H 1.086938 2.118850 3.509348 4.518010 5.077928 9 H 2.094505 1.090392 2.209617 2.866601 2.892323 10 H 2.637979 2.139573 1.097099 2.172818 3.478888 11 H 3.200748 2.140553 1.101294 2.164996 2.755130 12 H 3.588666 2.781469 2.176602 1.096947 2.143189 13 H 4.473771 3.471130 2.157978 1.100147 2.134063 14 H 4.904815 3.577361 2.887109 2.208557 1.092288 15 H 5.764908 4.601105 4.509274 3.514256 2.119158 16 H 4.877248 3.939862 3.926608 2.793586 2.117775 6 7 8 9 10 6 C 0.000000 7 H 5.649902 0.000000 8 H 5.415383 1.849306 0.000000 9 H 3.312824 3.077540 2.439428 0.000000 10 H 4.536415 2.447454 3.722648 3.094468 0.000000 11 H 3.970410 3.502512 4.119463 2.579835 1.761887 12 H 2.654294 3.839814 4.397243 3.148079 2.536976 13 H 3.219257 4.599044 5.441992 3.886299 2.414253 14 H 2.093271 5.513000 5.594030 3.264745 3.838628 15 H 1.086868 6.561303 6.140197 3.932652 5.489963 16 H 1.088279 5.540168 5.282504 3.554844 4.709099 11 12 13 14 15 11 H 0.000000 12 H 3.071975 0.000000 13 H 2.502070 1.765281 0.000000 14 H 2.646226 3.096423 2.544948 0.000000 15 H 4.687404 3.738135 4.128073 2.436140 0.000000 16 H 4.524275 2.468806 3.541463 3.076109 1.849985 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 2.585524 -0.683819 0.185000 2 6 0 1.383544 -0.400017 -0.318256 3 6 0 0.713769 0.944867 -0.242810 4 6 0 -0.667451 0.908121 0.459850 5 6 0 -1.706950 0.130573 -0.301363 6 6 0 -2.345290 -0.951939 0.145661 7 1 0 3.184448 0.068159 0.695930 8 1 0 3.021269 -1.676307 0.104200 9 1 0 0.816024 -1.186508 -0.816562 10 1 0 1.365931 1.653256 0.283019 11 1 0 0.573649 1.343370 -1.259869 12 1 0 -0.552993 0.491631 1.468180 13 1 0 -1.012120 1.946033 0.579285 14 1 0 -1.935130 0.502707 -1.302634 15 1 0 -3.089856 -1.467800 -0.454998 16 1 0 -2.150107 -1.361257 1.134960 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1007451 1.8572024 1.6108849 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.6873750327 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.12D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "lxGauch3 6-31g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000301 0.000069 0.000098 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=19626819. 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. SCF Done: E(RB3LYP) = -234.611329284 A.U. after 8 cycles NFock= 8 Conv=0.38D-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 -0.000031818 0.000019477 -0.000018492 2 6 0.000049567 -0.000029079 0.000018531 3 6 -0.000008687 0.000022979 -0.000017549 4 6 0.000014669 0.000000548 0.000020484 5 6 -0.000033774 -0.000033229 0.000004587 6 6 0.000013502 0.000036880 -0.000011886 7 1 0.000002322 0.000002978 0.000007974 8 1 0.000008630 -0.000011069 0.000007177 9 1 -0.000011078 0.000003599 0.000007349 10 1 0.000004846 -0.000004472 0.000003587 11 1 0.000005038 0.000000176 -0.000004615 12 1 -0.000000472 -0.000004137 -0.000003361 13 1 -0.000018769 0.000002801 -0.000001293 14 1 0.000010492 0.000006184 -0.000009376 15 1 -0.000006701 -0.000011598 -0.000005905 16 1 0.000002232 -0.000002038 0.000002788 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049567 RMS 0.000016042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027161 RMS 0.000008298 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -4.41D-07 DEPred=-2.97D-07 R= 1.48D+00 Trust test= 1.48D+00 RLast= 1.16D-02 DXMaxT set to 3.36D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00261 0.00349 0.00649 0.01701 0.01711 Eigenvalues --- 0.03132 0.03195 0.03197 0.03211 0.03972 Eigenvalues --- 0.04362 0.05018 0.05401 0.09363 0.09471 Eigenvalues --- 0.12791 0.13014 0.14778 0.15992 0.16000 Eigenvalues --- 0.16002 0.16006 0.16131 0.21379 0.21957 Eigenvalues --- 0.21976 0.22173 0.27880 0.30537 0.31480 Eigenvalues --- 0.35083 0.35219 0.35503 0.35580 0.36378 Eigenvalues --- 0.36641 0.36668 0.36722 0.36797 0.38120 Eigenvalues --- 0.62866 0.69505 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.28996403D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.35538 -0.39698 0.05067 -0.01442 0.00535 Iteration 1 RMS(Cart)= 0.00113544 RMS(Int)= 0.00000049 Iteration 2 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52019 -0.00003 0.00002 -0.00007 -0.00005 2.52015 R2 2.05731 0.00001 0.00000 0.00001 0.00001 2.05732 R3 2.05401 0.00001 0.00001 0.00003 0.00004 2.05405 R4 2.84277 0.00002 0.00012 -0.00001 0.00011 2.84288 R5 2.06054 0.00000 0.00000 0.00001 0.00001 2.06055 R6 2.92929 0.00002 -0.00004 0.00007 0.00003 2.92932 R7 2.07322 0.00000 -0.00002 0.00002 0.00000 2.07321 R8 2.08114 0.00000 -0.00002 0.00003 0.00000 2.08115 R9 2.84376 0.00002 0.00011 -0.00002 0.00009 2.84385 R10 2.07293 0.00000 -0.00001 0.00000 -0.00001 2.07292 R11 2.07898 0.00001 -0.00003 0.00005 0.00002 2.07900 R12 2.52060 -0.00003 0.00002 -0.00006 -0.00004 2.52056 R13 2.06413 0.00001 -0.00001 0.00002 0.00001 2.06414 R14 2.05388 0.00001 0.00001 0.00002 0.00004 2.05392 R15 2.05655 0.00001 0.00000 0.00001 0.00001 2.05656 A1 2.12462 0.00000 0.00007 -0.00004 0.00002 2.12464 A2 2.12654 0.00001 -0.00004 0.00005 0.00001 2.12656 A3 2.03202 0.00000 -0.00003 -0.00001 -0.00003 2.03199 A4 2.18048 0.00000 0.00002 0.00000 0.00002 2.18050 A5 2.08065 0.00001 0.00006 0.00003 0.00009 2.08075 A6 2.02198 -0.00001 -0.00009 -0.00003 -0.00012 2.02186 A7 1.98042 -0.00001 -0.00006 -0.00002 -0.00008 1.98034 A8 1.91413 -0.00001 -0.00004 -0.00004 -0.00009 1.91405 A9 1.91116 0.00000 -0.00003 0.00001 -0.00003 1.91113 A10 1.90469 0.00001 0.00003 0.00009 0.00012 1.90481 A11 1.89002 0.00000 0.00005 0.00000 0.00005 1.89007 A12 1.85941 0.00000 0.00005 -0.00003 0.00003 1.85943 A13 1.98063 0.00000 -0.00004 0.00000 -0.00005 1.98058 A14 1.90996 0.00000 0.00006 0.00000 0.00005 1.91002 A15 1.88179 0.00001 0.00004 0.00011 0.00015 1.88195 A16 1.91864 0.00000 -0.00001 -0.00002 -0.00002 1.91862 A17 1.90283 -0.00001 -0.00009 -0.00007 -0.00016 1.90267 A18 1.86617 0.00000 0.00004 -0.00002 0.00003 1.86620 A19 2.19000 0.00000 -0.00005 0.00004 -0.00001 2.18999 A20 2.01746 -0.00001 -0.00003 -0.00006 -0.00010 2.01736 A21 2.07571 0.00001 0.00008 0.00002 0.00011 2.07582 A22 2.12684 0.00001 -0.00002 0.00007 0.00005 2.12689 A23 2.12242 -0.00001 0.00005 -0.00007 -0.00002 2.12240 A24 2.03391 0.00000 -0.00003 0.00000 -0.00003 2.03388 D1 -0.00725 0.00000 0.00019 -0.00008 0.00010 -0.00714 D2 -3.13486 0.00000 0.00005 0.00009 0.00014 -3.13472 D3 3.13828 0.00000 0.00015 -0.00020 -0.00005 3.13823 D4 0.01067 0.00000 0.00001 -0.00003 -0.00001 0.01065 D5 -2.12998 0.00000 -0.00114 -0.00036 -0.00150 -2.13148 D6 0.00489 0.00000 -0.00117 -0.00029 -0.00146 0.00343 D7 2.03939 0.00000 -0.00115 -0.00034 -0.00149 2.03790 D8 0.99805 -0.00001 -0.00100 -0.00053 -0.00153 0.99652 D9 3.13293 0.00000 -0.00103 -0.00046 -0.00149 3.13144 D10 -1.11576 -0.00001 -0.00101 -0.00051 -0.00152 -1.11728 D11 -1.15680 -0.00001 -0.00064 0.00001 -0.00063 -1.15743 D12 0.99322 -0.00001 -0.00063 -0.00002 -0.00065 0.99256 D13 3.01698 0.00000 -0.00053 0.00002 -0.00051 3.01647 D14 2.98629 0.00000 -0.00057 0.00001 -0.00056 2.98573 D15 -1.14689 0.00000 -0.00056 -0.00001 -0.00058 -1.14746 D16 0.87688 0.00001 -0.00046 0.00003 -0.00043 0.87645 D17 0.96885 -0.00001 -0.00068 0.00000 -0.00068 0.96817 D18 3.11886 0.00000 -0.00067 -0.00003 -0.00070 3.11816 D19 -1.14056 0.00000 -0.00057 0.00001 -0.00056 -1.14112 D20 2.08341 0.00000 0.00118 -0.00005 0.00113 2.08454 D21 -1.05281 0.00000 0.00102 0.00008 0.00110 -1.05171 D22 -0.06183 0.00000 0.00114 -0.00003 0.00111 -0.06072 D23 3.08513 0.00000 0.00098 0.00010 0.00108 3.08621 D24 -2.10225 0.00001 0.00114 0.00004 0.00118 -2.10107 D25 1.04471 0.00001 0.00098 0.00017 0.00115 1.04586 D26 3.13881 0.00000 -0.00017 0.00014 -0.00003 3.13878 D27 0.00292 0.00000 -0.00022 0.00006 -0.00016 0.00276 D28 -0.00831 0.00000 -0.00001 0.00000 -0.00001 -0.00832 D29 3.13898 0.00000 -0.00006 -0.00007 -0.00013 3.13885 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.003868 0.001800 NO RMS Displacement 0.001135 0.001200 YES Predicted change in Energy=-4.470239D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.590859 -0.675899 0.166908 2 6 0 1.384388 -0.395405 -0.327312 3 6 0 0.709464 0.946420 -0.242693 4 6 0 -0.667823 0.900917 0.467175 5 6 0 -1.708340 0.122874 -0.292235 6 6 0 -2.340894 -0.963539 0.153482 7 1 0 3.190016 0.076768 0.676559 8 1 0 3.030200 -1.666285 0.079761 9 1 0 0.816751 -1.182479 -0.824572 10 1 0 1.361580 1.655261 0.282580 11 1 0 0.562276 1.348527 -1.257334 12 1 0 -0.546388 0.480089 1.472878 13 1 0 -1.016096 1.936837 0.593360 14 1 0 -1.942471 0.498312 -1.290901 15 1 0 -3.086610 -1.479555 -0.445650 16 1 0 -2.139511 -1.376193 1.140155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333605 0.000000 3 C 2.517805 1.504386 0.000000 4 C 3.632564 2.554062 1.550130 0.000000 5 C 4.396813 3.136050 2.554693 1.504902 0.000000 6 C 4.940152 3.798902 3.620715 2.524632 1.333822 7 H 1.088689 2.119198 2.784683 3.950441 4.993454 8 H 1.086959 2.118854 3.509419 4.518406 5.078705 9 H 2.094544 1.090396 2.209594 2.865853 2.891958 10 H 2.637957 2.139561 1.097098 2.172921 3.478941 11 H 3.200299 2.140586 1.101295 2.165048 2.754876 12 H 3.589455 2.781199 2.176652 1.096942 2.143212 13 H 4.474190 3.471212 2.158116 1.100158 2.133996 14 H 4.904595 3.577041 2.886572 2.208540 1.092293 15 H 5.766692 4.602087 4.509625 3.514317 2.119184 16 H 4.879961 3.941227 3.927271 2.793564 2.117747 6 7 8 9 10 6 C 0.000000 7 H 5.652151 0.000000 8 H 5.417374 1.849309 0.000000 9 H 3.312891 3.077578 2.439517 0.000000 10 H 4.536859 2.447455 3.722646 3.094413 0.000000 11 H 3.970447 3.501761 4.119170 2.580316 1.761905 12 H 2.654264 3.841550 4.397690 3.146515 2.537357 13 H 3.218814 4.599800 5.442314 3.885871 2.414376 14 H 2.093320 5.512805 5.593894 3.264326 3.838115 15 H 1.086887 6.563347 6.142173 3.932946 5.490335 16 H 1.088285 5.543453 5.285310 3.554879 4.709861 11 12 13 14 15 11 H 0.000000 12 H 3.072032 0.000000 13 H 2.502486 1.765303 0.000000 14 H 2.645326 3.096426 2.545185 0.000000 15 H 4.687350 3.738139 4.127748 2.436280 0.000000 16 H 4.524567 2.468710 3.540793 3.076139 1.849989 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 2.586388 -0.683418 0.184629 2 6 0 1.383768 -0.400385 -0.317465 3 6 0 0.713826 0.944522 -0.242760 4 6 0 -0.667474 0.907866 0.459784 5 6 0 -1.706984 0.130479 -0.301674 6 6 0 -2.346341 -0.951294 0.145621 7 1 0 3.185804 0.069204 0.694044 8 1 0 3.022188 -1.675957 0.104479 9 1 0 0.815666 -1.187481 -0.814158 10 1 0 1.365937 1.653178 0.282769 11 1 0 0.573787 1.342481 -1.260045 12 1 0 -0.553214 0.491248 1.468077 13 1 0 -1.012236 1.945755 0.579256 14 1 0 -1.934159 0.502192 -1.303335 15 1 0 -3.090868 -1.467096 -0.455170 16 1 0 -2.151998 -1.360148 1.135284 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1057728 1.8562633 1.6103303 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.6792724814 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.12D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "lxGauch3 6-31g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000108 0.000016 0.000029 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=19626819. 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. SCF Done: E(RB3LYP) = -234.611329339 A.U. after 7 cycles NFock= 7 Conv=0.44D-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 -0.000007552 -0.000001380 -0.000000077 2 6 0.000002896 0.000000096 0.000010552 3 6 -0.000000857 -0.000005921 -0.000001715 4 6 0.000000137 -0.000005191 -0.000006086 5 6 0.000002968 -0.000007635 0.000006097 6 6 0.000001481 0.000003182 -0.000012793 7 1 0.000000305 0.000002545 0.000003954 8 1 0.000002980 0.000001849 0.000003854 9 1 -0.000000238 -0.000000479 0.000000888 10 1 -0.000001526 0.000002445 0.000001350 11 1 0.000000208 0.000003757 -0.000002068 12 1 -0.000000491 0.000002083 0.000001936 13 1 -0.000000376 0.000002797 -0.000001956 14 1 0.000000183 0.000002536 -0.000004679 15 1 0.000000404 -0.000001342 -0.000000343 16 1 -0.000000523 0.000000658 0.000001086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012793 RMS 0.000003800 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005677 RMS 0.000002109 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -5.56D-08 DEPred=-4.47D-08 R= 1.24D+00 Trust test= 1.24D+00 RLast= 4.95D-03 DXMaxT set to 3.36D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00256 0.00325 0.00643 0.01702 0.01721 Eigenvalues --- 0.03128 0.03195 0.03202 0.03240 0.03978 Eigenvalues --- 0.04290 0.05055 0.05396 0.09450 0.09542 Eigenvalues --- 0.12595 0.13024 0.14643 0.15996 0.16000 Eigenvalues --- 0.16005 0.16011 0.16091 0.21348 0.21973 Eigenvalues --- 0.21977 0.22207 0.28139 0.31083 0.31477 Eigenvalues --- 0.35063 0.35214 0.35512 0.35605 0.36389 Eigenvalues --- 0.36641 0.36664 0.36761 0.36796 0.37846 Eigenvalues --- 0.62866 0.68736 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.97373 0.06304 -0.06021 0.02161 0.00184 Iteration 1 RMS(Cart)= 0.00013351 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52015 0.00000 0.00000 -0.00001 -0.00001 2.52014 R2 2.05732 0.00000 0.00000 0.00000 0.00000 2.05733 R3 2.05405 0.00000 0.00000 0.00000 0.00000 2.05406 R4 2.84288 0.00000 0.00001 -0.00001 0.00000 2.84288 R5 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R6 2.92932 -0.00001 0.00000 -0.00001 -0.00002 2.92930 R7 2.07321 0.00000 0.00000 0.00000 0.00000 2.07322 R8 2.08115 0.00000 0.00000 0.00001 0.00001 2.08115 R9 2.84385 0.00000 0.00001 -0.00001 0.00000 2.84385 R10 2.07292 0.00000 0.00000 0.00000 0.00000 2.07292 R11 2.07900 0.00000 0.00000 0.00001 0.00001 2.07900 R12 2.52056 -0.00001 0.00000 -0.00001 -0.00001 2.52055 R13 2.06414 0.00000 0.00000 0.00001 0.00001 2.06414 R14 2.05392 0.00000 0.00000 0.00000 0.00000 2.05392 R15 2.05656 0.00000 0.00000 0.00000 0.00001 2.05657 A1 2.12464 0.00000 0.00000 -0.00001 -0.00001 2.12463 A2 2.12656 0.00000 0.00000 0.00002 0.00002 2.12658 A3 2.03199 0.00000 0.00000 -0.00001 -0.00001 2.03197 A4 2.18050 0.00000 0.00000 0.00000 0.00000 2.18050 A5 2.08075 0.00000 0.00001 0.00001 0.00001 2.08076 A6 2.02186 0.00000 0.00000 -0.00001 -0.00001 2.02185 A7 1.98034 0.00000 -0.00001 -0.00001 -0.00002 1.98032 A8 1.91405 0.00000 0.00000 0.00000 0.00000 1.91405 A9 1.91113 0.00000 0.00000 0.00003 0.00004 1.91117 A10 1.90481 0.00000 -0.00001 0.00000 0.00000 1.90480 A11 1.89007 0.00000 0.00001 -0.00001 0.00000 1.89007 A12 1.85943 0.00000 0.00001 -0.00002 -0.00001 1.85942 A13 1.98058 0.00000 -0.00001 -0.00001 -0.00002 1.98057 A14 1.91002 0.00000 0.00000 0.00000 0.00000 1.91002 A15 1.88195 0.00000 0.00000 0.00000 -0.00001 1.88194 A16 1.91862 0.00000 0.00001 0.00002 0.00003 1.91865 A17 1.90267 0.00000 -0.00001 0.00001 0.00000 1.90267 A18 1.86620 0.00000 0.00001 -0.00002 -0.00001 1.86619 A19 2.18999 0.00000 -0.00001 0.00002 0.00002 2.19001 A20 2.01736 0.00000 0.00000 -0.00002 -0.00002 2.01734 A21 2.07582 0.00000 0.00001 0.00000 0.00001 2.07583 A22 2.12689 0.00000 0.00000 0.00002 0.00002 2.12692 A23 2.12240 0.00000 0.00000 -0.00002 -0.00002 2.12238 A24 2.03388 0.00000 0.00000 0.00000 -0.00001 2.03387 D1 -0.00714 0.00000 0.00000 0.00002 0.00002 -0.00712 D2 -3.13472 0.00000 0.00000 -0.00004 -0.00004 -3.13477 D3 3.13823 0.00000 0.00001 0.00007 0.00007 3.13831 D4 0.01065 0.00000 0.00000 0.00001 0.00001 0.01066 D5 -2.13148 0.00000 0.00000 -0.00016 -0.00016 -2.13164 D6 0.00343 0.00000 -0.00002 -0.00016 -0.00017 0.00326 D7 2.03790 0.00000 0.00000 -0.00016 -0.00016 2.03773 D8 0.99652 0.00000 0.00001 -0.00010 -0.00010 0.99643 D9 3.13144 0.00000 -0.00001 -0.00010 -0.00011 3.13132 D10 -1.11728 0.00000 0.00000 -0.00011 -0.00010 -1.11739 D11 -1.15743 0.00000 -0.00013 -0.00001 -0.00014 -1.15757 D12 0.99256 0.00000 -0.00012 0.00000 -0.00012 0.99245 D13 3.01647 0.00000 -0.00011 -0.00002 -0.00013 3.01635 D14 2.98573 0.00000 -0.00012 -0.00001 -0.00013 2.98560 D15 -1.14746 0.00000 -0.00011 0.00000 -0.00010 -1.14757 D16 0.87645 0.00000 -0.00009 -0.00002 -0.00012 0.87633 D17 0.96817 0.00000 -0.00013 0.00001 -0.00011 0.96805 D18 3.11816 0.00000 -0.00012 0.00003 -0.00009 3.11807 D19 -1.14112 0.00000 -0.00010 0.00000 -0.00010 -1.14122 D20 2.08454 0.00000 0.00001 -0.00005 -0.00004 2.08450 D21 -1.05171 0.00000 0.00001 -0.00009 -0.00008 -1.05179 D22 -0.06072 0.00000 0.00001 -0.00006 -0.00005 -0.06077 D23 3.08621 0.00000 0.00000 -0.00009 -0.00009 3.08612 D24 -2.10107 0.00000 -0.00001 -0.00005 -0.00006 -2.10113 D25 1.04586 0.00000 -0.00001 -0.00009 -0.00010 1.04576 D26 3.13878 0.00000 0.00000 -0.00004 -0.00005 3.13873 D27 0.00276 0.00000 0.00000 0.00001 0.00000 0.00277 D28 -0.00832 0.00000 0.00000 -0.00001 -0.00001 -0.00832 D29 3.13885 0.00000 0.00000 0.00005 0.00005 3.13890 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000537 0.001800 YES RMS Displacement 0.000134 0.001200 YES Predicted change in Energy=-1.505760D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3336 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0887 -DE/DX = 0.0 ! ! R3 R(1,8) 1.087 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5044 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0904 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5501 -DE/DX = 0.0 ! ! R7 R(3,10) 1.0971 -DE/DX = 0.0 ! ! R8 R(3,11) 1.1013 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5049 -DE/DX = 0.0 ! ! R10 R(4,12) 1.0969 -DE/DX = 0.0 ! ! R11 R(4,13) 1.1002 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3338 -DE/DX = 0.0 ! ! R13 R(5,14) 1.0923 -DE/DX = 0.0 ! ! R14 R(6,15) 1.0869 -DE/DX = 0.0 ! ! R15 R(6,16) 1.0883 -DE/DX = 0.0 ! ! A1 A(2,1,7) 121.7327 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.8428 -DE/DX = 0.0 ! ! A3 A(7,1,8) 116.4242 -DE/DX = 0.0 ! ! A4 A(1,2,3) 124.9334 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.218 -DE/DX = 0.0 ! ! A6 A(3,2,9) 115.8442 -DE/DX = 0.0 ! ! A7 A(2,3,4) 113.465 -DE/DX = 0.0 ! ! A8 A(2,3,10) 109.6667 -DE/DX = 0.0 ! ! A9 A(2,3,11) 109.4999 -DE/DX = 0.0 ! ! A10 A(4,3,10) 109.1374 -DE/DX = 0.0 ! ! A11 A(4,3,11) 108.2932 -DE/DX = 0.0 ! ! A12 A(10,3,11) 106.5377 -DE/DX = 0.0 ! ! A13 A(3,4,5) 113.479 -DE/DX = 0.0 ! ! A14 A(3,4,12) 109.436 -DE/DX = 0.0 ! ! A15 A(3,4,13) 107.8275 -DE/DX = 0.0 ! ! A16 A(5,4,12) 109.9287 -DE/DX = 0.0 ! ! A17 A(5,4,13) 109.0151 -DE/DX = 0.0 ! ! A18 A(12,4,13) 106.9253 -DE/DX = 0.0 ! ! A19 A(4,5,6) 125.4772 -DE/DX = 0.0 ! ! A20 A(4,5,14) 115.5864 -DE/DX = 0.0 ! ! A21 A(6,5,14) 118.9358 -DE/DX = 0.0 ! ! A22 A(5,6,15) 121.862 -DE/DX = 0.0 ! ! A23 A(5,6,16) 121.6045 -DE/DX = 0.0 ! ! A24 A(15,6,16) 116.5327 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) -0.4093 -DE/DX = 0.0 ! ! D2 D(7,1,2,9) -179.6065 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.8076 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.6104 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -122.125 -DE/DX = 0.0 ! ! D6 D(1,2,3,10) 0.1966 -DE/DX = 0.0 ! ! D7 D(1,2,3,11) 116.7629 -DE/DX = 0.0 ! ! D8 D(9,2,3,4) 57.0965 -DE/DX = 0.0 ! ! D9 D(9,2,3,10) 179.4181 -DE/DX = 0.0 ! ! D10 D(9,2,3,11) -64.0156 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) -66.3157 -DE/DX = 0.0 ! ! D12 D(2,3,4,12) 56.8697 -DE/DX = 0.0 ! ! D13 D(2,3,4,13) 172.8313 -DE/DX = 0.0 ! ! D14 D(10,3,4,5) 171.0697 -DE/DX = 0.0 ! ! D15 D(10,3,4,12) -65.7449 -DE/DX = 0.0 ! ! D16 D(10,3,4,13) 50.2167 -DE/DX = 0.0 ! ! D17 D(11,3,4,5) 55.4718 -DE/DX = 0.0 ! ! D18 D(11,3,4,12) 178.6572 -DE/DX = 0.0 ! ! D19 D(11,3,4,13) -65.3812 -DE/DX = 0.0 ! ! D20 D(3,4,5,6) 119.4354 -DE/DX = 0.0 ! ! D21 D(3,4,5,14) -60.2585 -DE/DX = 0.0 ! ! D22 D(12,4,5,6) -3.4791 -DE/DX = 0.0 ! ! D23 D(12,4,5,14) 176.8269 -DE/DX = 0.0 ! ! D24 D(13,4,5,6) -120.3826 -DE/DX = 0.0 ! ! D25 D(13,4,5,14) 59.9235 -DE/DX = 0.0 ! ! D26 D(4,5,6,15) 179.839 -DE/DX = 0.0 ! ! D27 D(4,5,6,16) 0.1582 -DE/DX = 0.0 ! ! D28 D(14,5,6,15) -0.4764 -DE/DX = 0.0 ! ! D29 D(14,5,6,16) 179.8428 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.590859 -0.675899 0.166908 2 6 0 1.384388 -0.395405 -0.327312 3 6 0 0.709464 0.946420 -0.242693 4 6 0 -0.667823 0.900917 0.467175 5 6 0 -1.708340 0.122874 -0.292235 6 6 0 -2.340894 -0.963539 0.153482 7 1 0 3.190016 0.076768 0.676559 8 1 0 3.030200 -1.666285 0.079761 9 1 0 0.816751 -1.182479 -0.824572 10 1 0 1.361580 1.655261 0.282580 11 1 0 0.562276 1.348527 -1.257334 12 1 0 -0.546388 0.480089 1.472878 13 1 0 -1.016096 1.936837 0.593360 14 1 0 -1.942471 0.498312 -1.290901 15 1 0 -3.086610 -1.479555 -0.445650 16 1 0 -2.139511 -1.376193 1.140155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333605 0.000000 3 C 2.517805 1.504386 0.000000 4 C 3.632564 2.554062 1.550130 0.000000 5 C 4.396813 3.136050 2.554693 1.504902 0.000000 6 C 4.940152 3.798902 3.620715 2.524632 1.333822 7 H 1.088689 2.119198 2.784683 3.950441 4.993454 8 H 1.086959 2.118854 3.509419 4.518406 5.078705 9 H 2.094544 1.090396 2.209594 2.865853 2.891958 10 H 2.637957 2.139561 1.097098 2.172921 3.478941 11 H 3.200299 2.140586 1.101295 2.165048 2.754876 12 H 3.589455 2.781199 2.176652 1.096942 2.143212 13 H 4.474190 3.471212 2.158116 1.100158 2.133996 14 H 4.904595 3.577041 2.886572 2.208540 1.092293 15 H 5.766692 4.602087 4.509625 3.514317 2.119184 16 H 4.879961 3.941227 3.927271 2.793564 2.117747 6 7 8 9 10 6 C 0.000000 7 H 5.652151 0.000000 8 H 5.417374 1.849309 0.000000 9 H 3.312891 3.077578 2.439517 0.000000 10 H 4.536859 2.447455 3.722646 3.094413 0.000000 11 H 3.970447 3.501761 4.119170 2.580316 1.761905 12 H 2.654264 3.841550 4.397690 3.146515 2.537357 13 H 3.218814 4.599800 5.442314 3.885871 2.414376 14 H 2.093320 5.512805 5.593894 3.264326 3.838115 15 H 1.086887 6.563347 6.142173 3.932946 5.490335 16 H 1.088285 5.543453 5.285310 3.554879 4.709861 11 12 13 14 15 11 H 0.000000 12 H 3.072032 0.000000 13 H 2.502486 1.765303 0.000000 14 H 2.645326 3.096426 2.545185 0.000000 15 H 4.687350 3.738139 4.127748 2.436280 0.000000 16 H 4.524567 2.468710 3.540793 3.076139 1.849989 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 2.586388 -0.683418 0.184629 2 6 0 1.383768 -0.400385 -0.317465 3 6 0 0.713826 0.944522 -0.242760 4 6 0 -0.667474 0.907866 0.459784 5 6 0 -1.706984 0.130479 -0.301674 6 6 0 -2.346341 -0.951294 0.145621 7 1 0 3.185804 0.069204 0.694044 8 1 0 3.022188 -1.675957 0.104479 9 1 0 0.815666 -1.187481 -0.814158 10 1 0 1.365937 1.653178 0.282769 11 1 0 0.573787 1.342481 -1.260045 12 1 0 -0.553214 0.491248 1.468077 13 1 0 -1.012236 1.945755 0.579256 14 1 0 -1.934159 0.502192 -1.303335 15 1 0 -3.090868 -1.467096 -0.455170 16 1 0 -2.151998 -1.360148 1.135284 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1057728 1.8562633 1.6103303 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18778 -10.18756 -10.18744 -10.18300 -10.17670 Alpha occ. eigenvalues -- -10.17336 -0.80866 -0.76469 -0.70974 -0.62993 Alpha occ. eigenvalues -- -0.55951 -0.54247 -0.47015 -0.45620 -0.42918 Alpha occ. eigenvalues -- -0.42693 -0.39005 -0.36727 -0.36042 -0.33537 Alpha occ. eigenvalues -- -0.32803 -0.25785 -0.24531 Alpha virt. eigenvalues -- 0.01897 0.02874 0.11466 0.12530 0.13009 Alpha virt. eigenvalues -- 0.13418 0.15068 0.17380 0.18028 0.18907 Alpha virt. eigenvalues -- 0.19362 0.20125 0.23669 0.29428 0.31094 Alpha virt. eigenvalues -- 0.37093 0.37666 0.49247 0.49560 0.52631 Alpha virt. eigenvalues -- 0.53910 0.55685 0.57958 0.61596 0.62900 Alpha virt. eigenvalues -- 0.63980 0.66328 0.67688 0.68830 0.70119 Alpha virt. eigenvalues -- 0.72195 0.76130 0.83431 0.84660 0.85765 Alpha virt. eigenvalues -- 0.86510 0.88743 0.89644 0.92161 0.92667 Alpha virt. eigenvalues -- 0.93610 0.96695 0.97784 1.00044 1.07854 Alpha virt. eigenvalues -- 1.14002 1.15091 1.23569 1.27753 1.38527 Alpha virt. eigenvalues -- 1.42077 1.47740 1.51559 1.57193 1.63024 Alpha virt. eigenvalues -- 1.68434 1.71001 1.80591 1.84180 1.87285 Alpha virt. eigenvalues -- 1.89312 1.94669 1.98398 1.98788 2.05190 Alpha virt. eigenvalues -- 2.09375 2.17600 2.19312 2.23506 2.24568 Alpha virt. eigenvalues -- 2.33399 2.36190 2.43007 2.48729 2.50197 Alpha virt. eigenvalues -- 2.57097 2.61792 2.77960 2.79474 2.87493 Alpha virt. eigenvalues -- 2.89327 4.10884 4.13186 4.18459 4.33352 Alpha virt. eigenvalues -- 4.42184 4.50172 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.009171 0.685401 -0.034875 -0.000981 0.000197 0.000122 2 C 0.685401 4.771146 0.395991 -0.046181 -0.003544 0.000576 3 C -0.034875 0.395991 5.066794 0.344350 -0.046794 -0.001487 4 C -0.000981 -0.046181 0.344350 5.052026 0.402617 -0.035079 5 C 0.000197 -0.003544 -0.046794 0.402617 4.767295 0.684269 6 C 0.000122 0.000576 -0.001487 -0.035079 0.684269 5.007558 7 H 0.367732 -0.034917 -0.012368 0.000134 0.000009 -0.000001 8 H 0.366551 -0.026045 0.005046 -0.000119 0.000002 0.000002 9 H -0.045464 0.366789 -0.058080 -0.003506 0.008092 0.002269 10 H -0.006152 -0.039719 0.363186 -0.029086 0.004308 -0.000091 11 H 0.000224 -0.036259 0.365010 -0.045820 -0.005499 0.000216 12 H 0.001506 -0.002275 -0.036372 0.365763 -0.039244 -0.006400 13 H -0.000035 0.005399 -0.037634 0.359605 -0.034318 0.000964 14 H -0.000007 -0.000439 -0.001344 -0.058211 0.366366 -0.047392 15 H 0.000001 -0.000029 -0.000124 0.005031 -0.024837 0.364646 16 H -0.000009 0.000022 0.000224 -0.012320 -0.034785 0.369255 7 8 9 10 11 12 1 C 0.367732 0.366551 -0.045464 -0.006152 0.000224 0.001506 2 C -0.034917 -0.026045 0.366789 -0.039719 -0.036259 -0.002275 3 C -0.012368 0.005046 -0.058080 0.363186 0.365010 -0.036372 4 C 0.000134 -0.000119 -0.003506 -0.029086 -0.045820 0.365763 5 C 0.000009 0.000002 0.008092 0.004308 -0.005499 -0.039244 6 C -0.000001 0.000002 0.002269 -0.000091 0.000216 -0.006400 7 H 0.577877 -0.044167 0.005910 0.007215 0.000193 0.000049 8 H -0.044167 0.569431 -0.007781 0.000048 -0.000217 -0.000046 9 H 0.005910 -0.007781 0.593643 0.005396 -0.001114 0.000036 10 H 0.007215 0.000048 0.005396 0.596557 -0.034637 -0.002256 11 H 0.000193 -0.000217 -0.001114 -0.034637 0.606817 0.005776 12 H 0.000049 -0.000046 0.000036 -0.002256 0.005776 0.589717 13 H -0.000015 0.000003 0.000061 -0.003733 -0.002237 -0.033752 14 H 0.000000 0.000000 0.000132 -0.000071 0.004442 0.005396 15 H 0.000000 0.000000 0.000036 0.000003 0.000004 0.000060 16 H 0.000000 0.000000 0.000054 -0.000008 0.000022 0.006851 13 14 15 16 1 C -0.000035 -0.000007 0.000001 -0.000009 2 C 0.005399 -0.000439 -0.000029 0.000022 3 C -0.037634 -0.001344 -0.000124 0.000224 4 C 0.359605 -0.058211 0.005031 -0.012320 5 C -0.034318 0.366366 -0.024837 -0.034785 6 C 0.000964 -0.047392 0.364646 0.369255 7 H -0.000015 0.000000 0.000000 0.000000 8 H 0.000003 0.000000 0.000000 0.000000 9 H 0.000061 0.000132 0.000036 0.000054 10 H -0.003733 -0.000071 0.000003 -0.000008 11 H -0.002237 0.004442 0.000004 0.000022 12 H -0.033752 0.005396 0.000060 0.006851 13 H 0.604318 -0.002071 -0.000211 0.000149 14 H -0.002071 0.612346 -0.008274 0.006123 15 H -0.000211 -0.008274 0.568992 -0.043572 16 H 0.000149 0.006123 -0.043572 0.570651 Mulliken charges: 1 1 C -0.343382 2 C -0.035918 3 C -0.311523 4 C -0.298223 5 C -0.044134 6 C -0.339426 7 H 0.132350 8 H 0.137291 9 H 0.133529 10 H 0.139041 11 H 0.143079 12 H 0.145189 13 H 0.143505 14 H 0.123005 15 H 0.138275 16 H 0.137343 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.073742 2 C 0.097611 3 C -0.029403 4 C -0.009529 5 C 0.078871 6 C -0.063808 Electronic spatial extent (au): = 790.1885 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1513 Y= 0.3577 Z= -0.0770 Tot= 0.3959 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.1585 YY= -36.8591 ZZ= -38.0933 XY= 0.6751 XZ= 1.6055 YZ= -0.0473 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1215 YY= 1.1779 ZZ= -0.0564 XY= 0.6751 XZ= 1.6055 YZ= -0.0473 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.9400 YYY= 0.1236 ZZZ= -0.1782 XYY= 0.4411 XXY= -4.3094 XXZ= 0.8178 XZZ= -3.4670 YZZ= 0.6888 YYZ= -0.0976 XYZ= 1.6188 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -787.0830 YYYY= -212.0987 ZZZZ= -92.1656 XXXY= 9.6281 XXXZ= 24.4500 YYYX= -3.9226 YYYZ= 1.4200 ZZZX= 1.1601 ZZZY= -2.1085 XXYY= -153.7127 XXZZ= -148.1178 YYZZ= -51.0896 XXYZ= 1.7947 YYXZ= -0.5420 ZZXY= 3.0970 N-N= 2.156792724814D+02 E-N=-9.733602845974D+02 KE= 2.322205844284D+02 1\1\GINC-DYN1210-120\FOpt\RB3LYP\6-31G(d)\C6H10\LX1311\26-Nov-2013\0\\ # opt b3lyp/6-31g(d) geom=connectivity\\Ant opt\\0,1\C,2.5908588516,-0 .6758993402,0.1669077602\C,1.3843878128,-0.395405316,-0.3273121472\C,0 .7094635758,0.9464201284,-0.2426932506\C,-0.6678230282,0.9009172195,0. 467174852\C,-1.7083402964,0.1228744979,-0.2922347102\C,-2.340893562,-0 .9635391734,0.1534815984\H,3.1900160017,0.0767683874,0.6765593339\H,3. 0302003888,-1.6662848694,0.0797608993\H,0.8167513865,-1.1824791253,-0. 8245723814\H,1.3615799359,1.6552609517,0.2825803273\H,0.5622764126,1.3 485265378,-1.2573343701\H,-0.5463880769,0.4800888895,1.4728779827\H,-1 .0160958669,1.9368372612,0.5933596157\H,-1.9424706322,0.4983115472,-1. 2909013064\H,-3.0866099094,-1.4795547,-0.4456500841\H,-2.1395108037,-1 .3761933264,1.1401552406\\Version=EM64M-G09RevD.01\State=1-A\HF=-234.6 113293\RMSD=4.437e-09\RMSF=3.800e-06\Dipole=-0.0602415,0.1406206,-0.02 93324\Quadrupole=-0.8247665,0.880006,-0.0552395,0.4893082,1.2003305,-0 .0287171\PG=C01 [X(C6H10)]\\@ SACRED COWS MAKE GREAT HAMBURGERS -- ROBERT REISNER Job cpu time: 0 days 0 hours 5 minutes 25.1 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 26 15:36:20 2013.