Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/64626/Gau-15064.inp -scrdir=/home/scan-user-1/run/64626/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 15065. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 26-Oct-2012 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2842380.cx1b/rwf --------------------------------------- # opt rb3lyp/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=-5,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,116=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------- gauche optimisation DFT ----------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 2.53776 -0.68354 -0.18132 H 3.14286 0.06127 -0.66539 H 2.95459 -1.6712 -0.12532 C 1.35241 -0.40212 0.31709 H 0.77259 -1.17413 0.78996 C 0.7028 0.95819 0.26251 H 0.53606 1.32597 1.27191 H 1.36271 1.65959 -0.23588 C -0.6597 0.91652 -0.48207 H -1.01018 1.93646 -0.61557 H -0.51547 0.48306 -1.46471 C -1.69701 0.13546 0.28718 H -1.95567 0.53948 1.25173 C -2.27574 -0.96983 -0.1329 H -3.00738 -1.48627 0.45895 H -2.04325 -1.40235 -1.0886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0748 estimate D2E/DX2 ! ! R2 R(1,3) 1.0735 estimate D2E/DX2 ! ! R3 R(1,4) 1.3163 estimate D2E/DX2 ! ! R4 R(4,5) 1.0751 estimate D2E/DX2 ! ! R5 R(4,6) 1.5084 estimate D2E/DX2 ! ! R6 R(6,7) 1.0872 estimate D2E/DX2 ! ! R7 R(6,8) 1.0844 estimate D2E/DX2 ! ! R8 R(6,9) 1.5532 estimate D2E/DX2 ! ! R9 R(9,10) 1.0867 estimate D2E/DX2 ! ! R10 R(9,11) 1.0836 estimate D2E/DX2 ! ! R11 R(9,12) 1.5092 estimate D2E/DX2 ! ! R12 R(12,13) 1.0773 estimate D2E/DX2 ! ! R13 R(12,14) 1.3165 estimate D2E/DX2 ! ! R14 R(14,15) 1.0735 estimate D2E/DX2 ! ! R15 R(14,16) 1.0745 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.2606 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.9621 estimate D2E/DX2 ! ! A3 A(3,1,4) 121.7772 estimate D2E/DX2 ! ! A4 A(1,4,5) 119.9134 estimate D2E/DX2 ! ! A5 A(1,4,6) 124.5346 estimate D2E/DX2 ! ! A6 A(5,4,6) 115.5454 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.7258 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.746 estimate D2E/DX2 ! ! A9 A(4,6,9) 111.7725 estimate D2E/DX2 ! ! A10 A(7,6,8) 107.5327 estimate D2E/DX2 ! ! A11 A(7,6,9) 108.6403 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.3214 estimate D2E/DX2 ! ! A13 A(6,9,10) 108.4587 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.1886 estimate D2E/DX2 ! ! A15 A(6,9,12) 111.8669 estimate D2E/DX2 ! ! A16 A(10,9,11) 107.8759 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.0666 estimate D2E/DX2 ! ! A18 A(11,9,12) 110.2829 estimate D2E/DX2 ! ! A19 A(9,12,13) 115.2967 estimate D2E/DX2 ! ! A20 A(9,12,14) 125.03 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.6724 estimate D2E/DX2 ! ! A22 A(12,14,15) 121.8445 estimate D2E/DX2 ! ! A23 A(12,14,16) 121.7813 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.374 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 179.6741 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.6483 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -0.4132 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -179.439 estimate D2E/DX2 ! ! D5 D(1,4,6,7) -118.554 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -0.6019 estimate D2E/DX2 ! ! D7 D(1,4,6,9) 120.8589 estimate D2E/DX2 ! ! D8 D(5,4,6,7) 62.3819 estimate D2E/DX2 ! ! D9 D(5,4,6,8) -179.666 estimate D2E/DX2 ! ! D10 D(5,4,6,9) -58.2052 estimate D2E/DX2 ! ! D11 D(4,6,9,10) -171.9846 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -54.6745 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 67.6811 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 66.7973 estimate D2E/DX2 ! ! D15 D(7,6,9,11) -175.8926 estimate D2E/DX2 ! ! D16 D(7,6,9,12) -53.537 estimate D2E/DX2 ! ! D17 D(8,6,9,10) -50.2788 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 67.0314 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -170.6131 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 62.4716 estimate D2E/DX2 ! ! D21 D(6,9,12,14) -117.1969 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -57.5073 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 122.8242 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -175.8001 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 4.5314 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 179.8507 estimate D2E/DX2 ! ! D27 D(9,12,14,16) -0.3381 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 0.1956 estimate D2E/DX2 ! ! D29 D(13,12,14,16) -179.9931 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 2.537756 -0.683537 -0.181323 2 1 0 3.142862 0.061269 -0.665387 3 1 0 2.954591 -1.671203 -0.125323 4 6 0 1.352414 -0.402118 0.317095 5 1 0 0.772594 -1.174129 0.789964 6 6 0 0.702796 0.958189 0.262511 7 1 0 0.536063 1.325971 1.271906 8 1 0 1.362714 1.659587 -0.235879 9 6 0 -0.659698 0.916521 -0.482072 10 1 0 -1.010177 1.936461 -0.615570 11 1 0 -0.515474 0.483063 -1.464706 12 6 0 -1.697007 0.135464 0.287181 13 1 0 -1.955673 0.539482 1.251726 14 6 0 -2.275739 -0.969833 -0.132905 15 1 0 -3.007380 -1.486268 0.458953 16 1 0 -2.043253 -1.402348 -1.088602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074805 0.000000 3 H 1.073485 1.824438 0.000000 4 C 1.316304 2.094207 2.091239 0.000000 5 H 2.073615 3.043423 2.417839 1.075080 0.000000 6 C 2.501866 2.760323 3.483490 1.508449 2.197694 7 H 3.186970 3.485395 4.096899 2.136443 2.557091 8 H 2.621818 2.430642 3.693299 2.134599 3.070918 9 C 3.588084 3.901861 4.459447 2.534969 2.835552 10 H 4.431794 4.557034 5.382840 3.452630 3.850918 11 H 3.511445 3.768321 4.298390 2.728986 3.080413 12 C 4.338604 4.933277 5.007152 3.096588 2.840203 13 H 4.872403 5.468003 5.558244 3.564208 3.254708 14 C 4.822245 5.541475 5.277151 3.699769 3.191513 15 H 5.639403 6.440845 5.993386 4.494809 3.807257 16 H 4.724986 5.405282 5.096923 3.808805 3.392652 6 7 8 9 10 6 C 0.000000 7 H 1.087171 0.000000 8 H 1.084363 1.751590 0.000000 9 C 1.553232 2.161928 2.168619 0.000000 10 H 2.159240 2.515178 2.418975 1.086708 0.000000 11 H 2.166380 3.050454 2.534130 1.083631 1.754459 12 C 2.537034 2.715436 3.458098 1.509242 2.128447 13 H 2.867284 2.612990 3.805166 2.197217 2.516407 14 C 3.570055 3.892356 4.490300 2.508354 3.206424 15 H 4.447400 4.596256 5.429265 3.488629 4.105909 16 H 3.865026 4.434929 4.658669 2.767536 3.526847 11 12 13 14 15 11 H 0.000000 12 C 2.141484 0.000000 13 H 3.075119 1.077258 0.000000 14 C 2.642562 1.316466 2.073084 0.000000 15 H 3.713263 2.092032 2.416245 1.073452 0.000000 16 H 2.455675 2.092255 3.042287 1.074466 1.825243 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 -2.537756 -0.683537 0.181323 2 1 0 -3.142862 0.061269 0.665387 3 1 0 -2.954591 -1.671203 0.125323 4 6 0 -1.352414 -0.402118 -0.317095 5 1 0 -0.772594 -1.174129 -0.789964 6 6 0 -0.702796 0.958189 -0.262511 7 1 0 -0.536063 1.325971 -1.271906 8 1 0 -1.362714 1.659587 0.235879 9 6 0 0.659698 0.916521 0.482072 10 1 0 1.010177 1.936461 0.615570 11 1 0 0.515474 0.483063 1.464706 12 6 0 1.697007 0.135464 -0.287181 13 1 0 1.955673 0.539482 -1.251726 14 6 0 2.275739 -0.969833 0.132905 15 1 0 3.007380 -1.486268 -0.458953 16 1 0 2.043253 -1.402348 1.088602 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0071442 1.9303459 1.6596468 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6658437787 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758990. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.609141175 A.U. after 13 cycles Convg = 0.6906D-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 -- -10.16750 -0.81075 -0.76793 -0.71254 -0.63089 Alpha occ. eigenvalues -- -0.56117 -0.54629 -0.47254 -0.46007 -0.43076 Alpha occ. eigenvalues -- -0.42871 -0.39132 -0.36967 -0.36082 -0.33496 Alpha occ. eigenvalues -- -0.32699 -0.26018 -0.24720 Alpha virt. eigenvalues -- 0.02289 0.03389 0.11777 0.13007 0.13412 Alpha virt. eigenvalues -- 0.13828 0.15497 0.17745 0.18532 0.19424 Alpha virt. eigenvalues -- 0.19712 0.20485 0.23478 0.29615 0.30829 Alpha virt. eigenvalues -- 0.37471 0.38058 0.49148 0.49636 0.52748 Alpha virt. eigenvalues -- 0.53627 0.55805 0.58052 0.61915 0.63037 Alpha virt. eigenvalues -- 0.64236 0.66513 0.68013 0.69393 0.70684 Alpha virt. eigenvalues -- 0.72682 0.76248 0.84179 0.85552 0.86411 Alpha virt. eigenvalues -- 0.87218 0.89828 0.90786 0.93345 0.94107 Alpha virt. eigenvalues -- 0.94858 0.98076 0.99096 1.00415 1.07895 Alpha virt. eigenvalues -- 1.14623 1.15601 1.24295 1.28950 1.39074 Alpha virt. eigenvalues -- 1.42137 1.48838 1.51408 1.57836 1.63379 Alpha virt. eigenvalues -- 1.68714 1.71517 1.81147 1.85462 1.87401 Alpha virt. eigenvalues -- 1.89780 1.96323 1.99663 2.00360 2.06601 Alpha virt. eigenvalues -- 2.10225 2.19125 2.20765 2.25226 2.25892 Alpha virt. eigenvalues -- 2.35241 2.38454 2.44551 2.50473 2.51708 Alpha virt. eigenvalues -- 2.58187 2.62383 2.79506 2.80845 2.89539 Alpha virt. eigenvalues -- 2.91164 4.12436 4.14806 4.19065 4.34166 Alpha virt. eigenvalues -- 4.42719 4.50699 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.997300 0.369149 0.368019 0.696102 -0.046917 -0.034994 2 H 0.369149 0.578655 -0.046154 -0.034572 0.006398 -0.013636 3 H 0.368019 -0.046154 0.571588 -0.026526 -0.008497 0.005517 4 C 0.696102 -0.034572 -0.026526 4.759330 0.368315 0.398316 5 H -0.046917 0.006398 -0.008497 0.368315 0.593120 -0.059335 6 C -0.034994 -0.013636 0.005517 0.398316 -0.059335 5.064327 7 H 0.000530 0.000220 -0.000234 -0.035591 -0.001230 0.367102 8 H -0.006396 0.007403 0.000043 -0.039348 0.005615 0.364093 9 C -0.001641 0.000169 -0.000131 -0.047690 -0.003634 0.346138 10 H -0.000020 -0.000019 0.000004 0.005493 0.000070 -0.036941 11 H 0.001737 0.000071 -0.000062 -0.002365 0.000063 -0.036828 12 C 0.000240 0.000010 0.000003 -0.004703 0.008772 -0.047647 13 H -0.000012 0.000000 0.000000 -0.000468 0.000161 -0.001328 14 C 0.000183 -0.000002 0.000003 0.000251 0.002922 -0.002055 15 H 0.000001 0.000000 0.000000 -0.000036 0.000047 -0.000137 16 H -0.000015 0.000000 0.000000 0.000060 0.000088 0.000265 7 8 9 10 11 12 1 C 0.000530 -0.006396 -0.001641 -0.000020 0.001737 0.000240 2 H 0.000220 0.007403 0.000169 -0.000019 0.000071 0.000010 3 H -0.000234 0.000043 -0.000131 0.000004 -0.000062 0.000003 4 C -0.035591 -0.039348 -0.047690 0.005493 -0.002365 -0.004703 5 H -0.001230 0.005615 -0.003634 0.000070 0.000063 0.008772 6 C 0.367102 0.364093 0.346138 -0.036941 -0.036828 -0.047647 7 H 0.601708 -0.034809 -0.045322 -0.001910 0.005884 -0.005786 8 H -0.034809 0.594714 -0.029122 -0.003789 -0.002010 0.004438 9 C -0.045322 -0.029122 5.050825 0.360653 0.367780 0.403857 10 H -0.001910 -0.003789 0.360653 0.600811 -0.033932 -0.033338 11 H 0.005884 -0.002010 0.367780 -0.033932 0.585853 -0.038793 12 C -0.005786 0.004438 0.403857 -0.033338 -0.038793 4.755237 13 H 0.004519 -0.000072 -0.058922 -0.002278 0.005510 0.368515 14 C 0.000288 -0.000089 -0.035701 0.001384 -0.006640 0.694985 15 H 0.000003 0.000004 0.005513 -0.000230 0.000056 -0.025161 16 H 0.000030 -0.000010 -0.013598 0.000179 0.006953 -0.034596 13 14 15 16 1 C -0.000012 0.000183 0.000001 -0.000015 2 H 0.000000 -0.000002 0.000000 0.000000 3 H 0.000000 0.000003 0.000000 0.000000 4 C -0.000468 0.000251 -0.000036 0.000060 5 H 0.000161 0.002922 0.000047 0.000088 6 C -0.001328 -0.002055 -0.000137 0.000265 7 H 0.004519 0.000288 0.000003 0.000030 8 H -0.000072 -0.000089 0.000004 -0.000010 9 C -0.058922 -0.035701 0.005513 -0.013598 10 H -0.002278 0.001384 -0.000230 0.000179 11 H 0.005510 -0.006640 0.000056 0.006953 12 C 0.368515 0.694985 -0.025161 -0.034596 13 H 0.612304 -0.049100 -0.009058 0.006637 14 C -0.049100 4.994777 0.365885 0.370988 15 H -0.009058 0.365885 0.571039 -0.045461 16 H 0.006637 0.370988 -0.045461 0.570925 Mulliken atomic charges: 1 1 C -0.343267 2 H 0.132307 3 H 0.136428 4 C -0.036567 5 H 0.134042 6 C -0.312856 7 H 0.144598 8 H 0.139336 9 C -0.299173 10 H 0.143863 11 H 0.146722 12 C -0.046034 13 H 0.123592 14 C -0.338079 15 H 0.137534 16 H 0.137554 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.074532 4 C 0.097475 6 C -0.028923 9 C -0.008588 12 C 0.077559 14 C -0.062990 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 769.8299 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1666 Y= 0.3534 Z= -0.0789 Tot= 0.3986 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.0781 YY= -36.6569 ZZ= -38.0408 XY= -0.6057 XZ= -1.6762 YZ= -0.1266 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1528 YY= 1.2683 ZZ= -0.1155 XY= -0.6057 XZ= -1.6762 YZ= -0.1266 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.8474 YYY= -0.1062 ZZZ= -0.2195 XYY= -0.1621 XXY= -3.5139 XXZ= 0.5123 XZZ= 3.2188 YZZ= 0.7194 YYZ= 0.0077 XYZ= -1.4412 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -754.9315 YYYY= -213.7232 ZZZZ= -91.1917 XXXY= -8.4230 XXXZ= -23.9118 YYYX= 3.4398 YYYZ= 1.1492 ZZZX= -1.3443 ZZZY= -2.0992 XXYY= -149.1192 XXZZ= -142.7351 YYZZ= -51.2170 XXYZ= 1.4418 YYXZ= 0.2741 ZZXY= -2.7079 N-N= 2.176658437787D+02 E-N=-9.775676706979D+02 KE= 2.325029313869D+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 0.010236893 -0.003755947 -0.004019874 2 1 0.005576562 0.007000913 -0.004455680 3 1 0.004103020 -0.009181039 0.000379905 4 6 -0.012412300 0.014974833 0.004309356 5 1 -0.005338515 -0.007807647 0.004532252 6 6 -0.004446213 -0.010913002 -0.006668242 7 1 -0.001061881 0.003633081 0.007651153 8 1 0.005200504 0.005631043 -0.003052815 9 6 0.001383096 -0.004640165 0.013244107 10 1 -0.002343911 0.007885571 -0.001620734 11 1 0.000445074 -0.002812672 -0.007876255 12 6 0.011836453 0.015307871 -0.005808440 13 1 -0.002557096 0.003485752 0.009325328 14 6 -0.005917608 -0.009877584 -0.002431027 15 1 -0.006849587 -0.005001087 0.005381169 16 1 0.002145509 -0.003929919 -0.008890201 ------------------------------------------------------------------- Cartesian Forces: Max 0.015307871 RMS 0.007010449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022356484 RMS 0.005362439 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 0.01721 Eigenvalues --- 0.03194 0.03194 0.03196 0.03196 0.04156 Eigenvalues --- 0.04157 0.05425 0.05439 0.09173 0.09178 Eigenvalues --- 0.12727 0.12728 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21959 0.21976 Eigenvalues --- 0.22000 0.22000 0.27378 0.31427 0.31507 Eigenvalues --- 0.35142 0.35196 0.35472 0.35559 0.36328 Eigenvalues --- 0.36595 0.36629 0.36671 0.36793 0.36797 Eigenvalues --- 0.62820 0.62861 RFO step: Lambda=-4.38854231D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03811912 RMS(Int)= 0.00020182 Iteration 2 RMS(Cart)= 0.00033757 RMS(Int)= 0.00002521 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00002521 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03109 0.01000 0.00000 0.02697 0.02697 2.05805 R2 2.02859 0.01006 0.00000 0.02702 0.02702 2.05562 R3 2.48745 0.02227 0.00000 0.03518 0.03518 2.52263 R4 2.03161 0.01048 0.00000 0.02830 0.02830 2.05991 R5 2.85056 -0.00015 0.00000 -0.00046 -0.00046 2.85009 R6 2.05446 0.00850 0.00000 0.02388 0.02388 2.07833 R7 2.04915 0.00821 0.00000 0.02286 0.02286 2.07201 R8 2.93518 0.00099 0.00000 0.00355 0.00355 2.93873 R9 2.05358 0.00836 0.00000 0.02345 0.02345 2.07703 R10 2.04777 0.00833 0.00000 0.02313 0.02313 2.07090 R11 2.85205 -0.00031 0.00000 -0.00097 -0.00097 2.85108 R12 2.03572 0.01027 0.00000 0.02793 0.02793 2.06366 R13 2.48776 0.02236 0.00000 0.03534 0.03534 2.52310 R14 2.02853 0.01004 0.00000 0.02696 0.02696 2.05549 R15 2.03045 0.00995 0.00000 0.02683 0.02683 2.05727 A1 2.02913 -0.00011 0.00000 -0.00065 -0.00065 2.02848 A2 2.12864 -0.00030 0.00000 -0.00181 -0.00181 2.12683 A3 2.12541 0.00040 0.00000 0.00246 0.00246 2.12787 A4 2.09288 -0.00108 0.00000 -0.00552 -0.00552 2.08736 A5 2.17354 0.00129 0.00000 0.00575 0.00575 2.17928 A6 2.01665 -0.00021 0.00000 -0.00023 -0.00023 2.01641 A7 1.91508 -0.00096 0.00000 -0.00134 -0.00137 1.91371 A8 1.91543 -0.00142 0.00000 -0.00468 -0.00474 1.91069 A9 1.95080 0.00429 0.00000 0.02244 0.02239 1.97319 A10 1.87680 0.00008 0.00000 -0.01086 -0.01090 1.86590 A11 1.89613 -0.00131 0.00000 -0.00527 -0.00532 1.89081 A12 1.90802 -0.00084 0.00000 -0.00158 -0.00162 1.90640 A13 1.89296 -0.00154 0.00000 -0.00806 -0.00807 1.88489 A14 1.90570 -0.00053 0.00000 0.00200 0.00194 1.90764 A15 1.95245 0.00428 0.00000 0.02217 0.02212 1.97457 A16 1.88279 0.00013 0.00000 -0.00995 -0.00998 1.87281 A17 1.90357 -0.00089 0.00000 -0.00240 -0.00238 1.90119 A18 1.92480 -0.00159 0.00000 -0.00498 -0.00510 1.91970 A19 2.01231 -0.00051 0.00000 -0.00171 -0.00171 2.01060 A20 2.18219 0.00174 0.00000 0.00775 0.00775 2.18994 A21 2.08868 -0.00123 0.00000 -0.00606 -0.00606 2.08262 A22 2.12659 0.00035 0.00000 0.00214 0.00214 2.12872 A23 2.12548 -0.00024 0.00000 -0.00143 -0.00143 2.12405 A24 2.03111 -0.00012 0.00000 -0.00071 -0.00071 2.03040 D1 3.13590 0.00003 0.00000 0.00047 0.00047 3.13638 D2 0.01131 0.00004 0.00000 0.00133 0.00133 0.01264 D3 -0.00721 0.00002 0.00000 0.00017 0.00017 -0.00704 D4 -3.13180 0.00003 0.00000 0.00102 0.00102 -3.13078 D5 -2.06916 0.00060 0.00000 0.00771 0.00772 -2.06144 D6 -0.01051 -0.00072 0.00000 -0.00911 -0.00911 -0.01961 D7 2.10938 0.00010 0.00000 0.00060 0.00058 2.10997 D8 1.08877 0.00062 0.00000 0.00858 0.00859 1.09736 D9 -3.13576 -0.00070 0.00000 -0.00824 -0.00823 3.13919 D10 -1.01587 0.00012 0.00000 0.00147 0.00146 -1.01442 D11 -3.00170 0.00058 0.00000 0.00666 0.00664 -2.99506 D12 -0.95425 -0.00043 0.00000 -0.00866 -0.00870 -0.96295 D13 1.18126 0.00003 0.00000 0.00119 0.00121 1.18247 D14 1.16583 -0.00008 0.00000 -0.00241 -0.00242 1.16342 D15 -3.06990 -0.00108 0.00000 -0.01774 -0.01775 -3.08766 D16 -0.93440 -0.00062 0.00000 -0.00789 -0.00784 -0.94224 D17 -0.87753 0.00104 0.00000 0.01446 0.01445 -0.86308 D18 1.16992 0.00003 0.00000 -0.00087 -0.00089 1.16903 D19 -2.97776 0.00049 0.00000 0.00898 0.00903 -2.96873 D20 1.09033 -0.00043 0.00000 -0.01386 -0.01384 1.07649 D21 -2.04547 -0.00038 0.00000 -0.01149 -0.01148 -2.05695 D22 -1.00369 -0.00062 0.00000 -0.01618 -0.01618 -1.01988 D23 2.14369 -0.00057 0.00000 -0.01382 -0.01382 2.12987 D24 -3.06829 0.00070 0.00000 0.00034 0.00033 -3.06797 D25 0.07909 0.00075 0.00000 0.00270 0.00269 0.08178 D26 3.13899 -0.00004 0.00000 -0.00169 -0.00169 3.13729 D27 -0.00590 -0.00008 0.00000 -0.00273 -0.00273 -0.00863 D28 0.00341 0.00001 0.00000 0.00075 0.00074 0.00416 D29 -3.14147 -0.00003 0.00000 -0.00029 -0.00029 3.14142 Item Value Threshold Converged? Maximum Force 0.022356 0.000450 NO RMS Force 0.005362 0.000300 NO Maximum Displacement 0.136622 0.001800 NO RMS Displacement 0.038261 0.001200 NO Predicted change in Energy=-2.222094D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.584971 -0.677488 -0.180696 2 1 0 3.185280 0.079149 -0.683902 3 1 0 3.022199 -1.671234 -0.113045 4 6 0 1.381562 -0.399898 0.326017 5 1 0 0.810008 -1.186920 0.818095 6 6 0 0.707565 0.947631 0.258364 7 1 0 0.546043 1.331826 1.276146 8 1 0 1.366571 1.660814 -0.250859 9 6 0 -0.664522 0.906293 -0.472416 10 1 0 -1.008204 1.941415 -0.608303 11 1 0 -0.530515 0.473674 -1.470322 12 6 0 -1.717262 0.136650 0.286298 13 1 0 -1.971059 0.540699 1.268582 14 6 0 -2.329327 -0.969214 -0.143951 15 1 0 -3.079677 -1.481783 0.453865 16 1 0 -2.106244 -1.405042 -1.116304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089075 0.000000 3 H 1.087785 1.848327 0.000000 4 C 1.334919 2.121985 2.121499 0.000000 5 H 2.099429 3.082344 2.448545 1.090055 0.000000 6 C 2.521594 2.789479 3.514815 1.508205 2.209095 7 H 3.212002 3.518033 4.132744 2.144692 2.573630 8 H 2.637627 2.448855 3.723257 2.139987 3.092251 9 C 3.626661 3.943332 4.512728 2.555405 2.867264 10 H 4.466812 4.589015 5.435132 3.473569 3.889343 11 H 3.562943 3.818538 4.366304 2.765141 3.129126 12 C 4.403421 4.997950 5.088262 3.145183 2.902024 13 H 4.933740 5.532906 5.633308 3.607384 3.304836 14 C 4.923086 5.639281 5.397464 3.783608 3.290646 15 H 5.756544 6.555967 6.131082 4.592328 3.917813 16 H 4.838615 5.512714 5.232429 3.905816 3.506281 6 7 8 9 10 6 C 0.000000 7 H 1.099807 0.000000 8 H 1.096461 1.764439 0.000000 9 C 1.555111 2.168874 2.178010 0.000000 10 H 2.163928 2.517624 2.417863 1.099117 0.000000 11 H 2.178493 3.072212 2.548593 1.095872 1.767916 12 C 2.557001 2.744229 3.481614 1.508727 2.135473 13 H 2.891567 2.638510 3.834466 2.207208 2.532151 14 C 3.613705 3.947050 4.537415 2.529227 3.229976 15 H 4.503718 4.662444 5.490143 3.520494 4.139744 16 H 3.916925 4.499876 4.712632 2.799182 3.558444 11 12 13 14 15 11 H 0.000000 12 C 2.146548 0.000000 13 H 3.095360 1.092040 0.000000 14 C 2.660246 1.335168 2.098438 0.000000 15 H 3.744935 2.122164 2.446065 1.087721 0.000000 16 H 2.477463 2.120239 3.080887 1.088661 1.849025 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 -2.583045 -0.681729 0.184403 2 1 0 -3.183725 0.072284 0.691091 3 1 0 -3.018543 -1.676094 0.114720 4 6 0 -1.381218 -0.400374 -0.323986 5 1 0 -0.809211 -1.184860 -0.819576 6 6 0 -0.709615 0.948217 -0.253746 7 1 0 -0.550935 1.335722 -1.270720 8 1 0 -1.368898 1.658649 0.258953 9 6 0 0.664067 0.907309 0.474057 10 1 0 1.006084 1.942671 0.612292 11 1 0 0.532951 0.471491 1.470955 12 6 0 1.716669 0.141898 -0.289115 13 1 0 1.967659 0.549325 -1.270725 14 6 0 2.331706 -0.964077 0.136587 15 1 0 3.081772 -1.473461 -0.464300 16 1 0 2.111468 -1.403195 1.108108 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0450571 1.8627864 1.6129536 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.5305820737 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758990. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611259075 A.U. after 12 cycles Convg = 0.4166D-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 -0.000971093 -0.000356849 0.000530480 2 1 -0.000441127 0.000039232 0.000148803 3 1 -0.000372192 0.000413793 0.000221043 4 6 0.000227583 0.002075016 -0.000393135 5 1 0.000418160 -0.000587925 -0.000151777 6 6 -0.000623179 -0.002616928 -0.001977322 7 1 0.000139808 0.000434601 0.000516922 8 1 -0.000088764 0.000552297 0.000009054 9 6 0.000327577 -0.001547502 0.002818397 10 1 0.000087840 0.000430925 -0.000303145 11 1 -0.000077542 0.000162470 -0.000599350 12 6 0.001075444 -0.000037613 -0.001911888 13 1 -0.000406938 -0.000642267 0.000228453 14 6 0.000203766 0.000819077 0.000771295 15 1 0.000283617 0.000542590 -0.000125907 16 1 0.000217040 0.000319083 0.000218076 ------------------------------------------------------------------- Cartesian Forces: Max 0.002818397 RMS 0.000882466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002020551 RMS 0.000606737 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 SS= 1.41D+00 RLast= 1.12D-01 DXNew= 5.0454D-01 3.3658D-01 Trust test= 9.53D-01 RLast= 1.12D-01 DXMaxT set to 3.37D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00643 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 0.09392 Eigenvalues --- 0.12854 0.12884 0.15899 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16009 0.21776 0.21976 Eigenvalues --- 0.22000 0.22011 0.27319 0.30927 0.31470 Eigenvalues --- 0.34849 0.35180 0.35424 0.35521 0.36322 Eigenvalues --- 0.36564 0.36645 0.36700 0.36795 0.37709 Eigenvalues --- 0.62841 0.66917 RFO step: Lambda=-1.02048123D-04 EMin= 2.29956780D-03 Quartic linear search produced a step of -0.02037. Iteration 1 RMS(Cart)= 0.01808867 RMS(Int)= 0.00012978 Iteration 2 RMS(Cart)= 0.00023564 RMS(Int)= 0.00000275 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000275 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05805 -0.00029 -0.00055 0.00036 -0.00019 2.05787 R2 2.05562 -0.00051 -0.00055 -0.00023 -0.00078 2.05483 R3 2.52263 -0.00197 -0.00072 -0.00159 -0.00231 2.52032 R4 2.05991 0.00014 -0.00058 0.00155 0.00098 2.06088 R5 2.85009 -0.00190 0.00001 -0.00594 -0.00593 2.84417 R6 2.07833 0.00061 -0.00049 0.00270 0.00221 2.08055 R7 2.07201 0.00030 -0.00047 0.00179 0.00132 2.07334 R8 2.93873 -0.00202 -0.00007 -0.00708 -0.00715 2.93158 R9 2.07703 0.00042 -0.00048 0.00214 0.00166 2.07869 R10 2.07090 0.00047 -0.00047 0.00227 0.00180 2.07270 R11 2.85108 -0.00189 0.00002 -0.00592 -0.00590 2.84518 R12 2.06366 0.00006 -0.00057 0.00133 0.00077 2.06442 R13 2.52310 -0.00199 -0.00072 -0.00162 -0.00234 2.52076 R14 2.05549 -0.00052 -0.00055 -0.00026 -0.00081 2.05469 R15 2.05727 -0.00028 -0.00055 0.00038 -0.00016 2.05711 A1 2.02848 0.00044 0.00001 0.00268 0.00269 2.03117 A2 2.12683 -0.00031 0.00004 -0.00198 -0.00195 2.12488 A3 2.12787 -0.00013 -0.00005 -0.00070 -0.00075 2.12712 A4 2.08736 -0.00073 0.00011 -0.00469 -0.00458 2.08279 A5 2.17928 -0.00002 -0.00012 0.00017 0.00005 2.17933 A6 2.01641 0.00075 0.00000 0.00455 0.00455 2.02097 A7 1.91371 -0.00026 0.00003 -0.00198 -0.00195 1.91176 A8 1.91069 0.00025 0.00010 0.00400 0.00410 1.91479 A9 1.97319 0.00045 -0.00046 0.00380 0.00334 1.97653 A10 1.86590 -0.00012 0.00022 -0.00409 -0.00387 1.86203 A11 1.89081 -0.00001 0.00011 -0.00098 -0.00087 1.88994 A12 1.90640 -0.00033 0.00003 -0.00126 -0.00124 1.90516 A13 1.88489 -0.00030 0.00016 -0.00268 -0.00252 1.88237 A14 1.90764 0.00011 -0.00004 0.00143 0.00139 1.90903 A15 1.97457 0.00031 -0.00045 0.00315 0.00270 1.97727 A16 1.87281 -0.00015 0.00020 -0.00409 -0.00388 1.86893 A17 1.90119 0.00016 0.00005 0.00177 0.00182 1.90300 A18 1.91970 -0.00015 0.00010 -0.00003 0.00007 1.91978 A19 2.01060 0.00084 0.00003 0.00499 0.00502 2.01562 A20 2.18994 -0.00008 -0.00016 -0.00002 -0.00018 2.18975 A21 2.08262 -0.00076 0.00012 -0.00495 -0.00483 2.07779 A22 2.12872 -0.00019 -0.00004 -0.00109 -0.00113 2.12759 A23 2.12405 -0.00025 0.00003 -0.00161 -0.00158 2.12247 A24 2.03040 0.00044 0.00001 0.00269 0.00270 2.03311 D1 3.13638 -0.00002 -0.00001 -0.00013 -0.00014 3.13624 D2 0.01264 -0.00006 -0.00003 -0.00218 -0.00220 0.01044 D3 -0.00704 -0.00010 0.00000 -0.00270 -0.00271 -0.00975 D4 -3.13078 -0.00014 -0.00002 -0.00475 -0.00477 -3.13555 D5 -2.06144 0.00014 -0.00016 0.00760 0.00744 -2.05400 D6 -0.01961 -0.00002 0.00019 0.00383 0.00401 -0.01560 D7 2.10997 0.00004 -0.00001 0.00770 0.00769 2.11766 D8 1.09736 0.00011 -0.00017 0.00570 0.00553 1.10288 D9 3.13919 -0.00005 0.00017 0.00193 0.00209 3.14128 D10 -1.01442 0.00001 -0.00003 0.00580 0.00578 -1.00864 D11 -2.99506 -0.00004 -0.00014 -0.02537 -0.02550 -3.02056 D12 -0.96295 -0.00034 0.00018 -0.03093 -0.03076 -0.99371 D13 1.18247 -0.00023 -0.00002 -0.02773 -0.02775 1.15472 D14 1.16342 0.00000 0.00005 -0.02465 -0.02460 1.13882 D15 -3.08766 -0.00029 0.00036 -0.03022 -0.02985 -3.11751 D16 -0.94224 -0.00019 0.00016 -0.02701 -0.02685 -0.96908 D17 -0.86308 0.00034 -0.00029 -0.01857 -0.01886 -0.88194 D18 1.16903 0.00004 0.00002 -0.02413 -0.02412 1.14491 D19 -2.96873 0.00015 -0.00018 -0.02093 -0.02111 -2.98984 D20 1.07649 -0.00015 0.00028 -0.00881 -0.00852 1.06797 D21 -2.05695 -0.00017 0.00023 -0.01002 -0.00979 -2.06674 D22 -1.01988 -0.00008 0.00033 -0.00867 -0.00834 -1.02822 D23 2.12987 -0.00010 0.00028 -0.00989 -0.00961 2.12026 D24 -3.06797 0.00010 -0.00001 -0.00475 -0.00475 -3.07272 D25 0.08178 0.00008 -0.00005 -0.00596 -0.00602 0.07576 D26 3.13729 0.00015 0.00003 0.00481 0.00484 -3.14105 D27 -0.00863 0.00007 0.00006 0.00240 0.00245 -0.00618 D28 0.00416 0.00012 -0.00002 0.00350 0.00349 0.00765 D29 3.14142 0.00004 0.00001 0.00109 0.00110 -3.14067 Item Value Threshold Converged? Maximum Force 0.002021 0.000450 NO RMS Force 0.000607 0.000300 NO Maximum Displacement 0.057268 0.001800 NO RMS Displacement 0.018066 0.001200 NO Predicted change in Energy=-5.268699D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.577772 -0.682597 -0.173750 2 1 0 3.177188 0.066458 -0.689004 3 1 0 3.012891 -1.675599 -0.090126 4 6 0 1.377341 -0.394872 0.331152 5 1 0 0.808358 -1.176827 0.835288 6 6 0 0.709009 0.951096 0.247877 7 1 0 0.558316 1.350738 1.262634 8 1 0 1.365006 1.658227 -0.274997 9 6 0 -0.666762 0.908369 -0.467695 10 1 0 -1.015212 1.944443 -0.590679 11 1 0 -0.541027 0.489221 -1.473444 12 6 0 -1.707471 0.126900 0.289323 13 1 0 -1.953218 0.510394 1.282286 14 6 0 -2.324294 -0.970378 -0.152132 15 1 0 -3.069673 -1.490108 0.444942 16 1 0 -2.110835 -1.388892 -1.134108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088977 0.000000 3 H 1.087371 1.849436 0.000000 4 C 1.333697 2.119668 2.119614 0.000000 5 H 2.096007 3.079055 2.442361 1.090573 0.000000 6 C 2.517736 2.784283 3.510220 1.505068 2.209746 7 H 3.205596 3.509522 4.124756 2.141404 2.575603 8 H 2.638277 2.447270 3.723452 2.140744 3.095177 9 C 3.625545 3.941286 4.512128 2.552440 2.867366 10 H 4.470425 4.594857 5.438830 3.470803 3.886016 11 H 3.576209 3.823506 4.385242 2.778187 3.150683 12 C 4.385547 4.982034 5.067031 3.128907 2.885685 13 H 4.906439 5.513994 5.596814 3.580054 3.266930 14 C 4.910553 5.624016 5.383932 3.777151 3.291068 15 H 5.738334 6.536971 6.108869 4.581312 3.910197 16 H 4.837786 5.502668 5.236857 3.911833 3.527773 6 7 8 9 10 6 C 0.000000 7 H 1.100978 0.000000 8 H 1.097162 1.763408 0.000000 9 C 1.551327 2.165767 2.174282 0.000000 10 H 2.159364 2.502648 2.418060 1.099996 0.000000 11 H 2.176894 3.071952 2.536890 1.096825 1.766860 12 C 2.553506 2.752981 3.479014 1.505605 2.134734 13 H 2.889927 2.648466 3.840998 2.208119 2.538572 14 C 3.612893 3.962143 4.531621 2.525209 3.225244 15 H 4.502971 4.679886 5.486046 3.515620 4.133940 16 H 3.916242 4.513791 4.701540 2.794076 3.550609 11 12 13 14 15 11 H 0.000000 12 C 2.144579 0.000000 13 H 3.096576 1.092445 0.000000 14 C 2.656377 1.333931 2.094740 0.000000 15 H 3.740588 2.120030 2.439186 1.087293 0.000000 16 H 2.471185 2.118132 3.077514 1.088575 1.850138 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 -2.574436 -0.688102 0.186424 2 1 0 -3.173770 0.059899 0.703302 3 1 0 -3.007020 -1.682478 0.106034 4 6 0 -1.377073 -0.397564 -0.324121 5 1 0 -0.808027 -1.178539 -0.829704 6 6 0 -0.712311 0.950453 -0.245572 7 1 0 -0.567232 1.349165 -1.261512 8 1 0 -1.368070 1.656375 0.279231 9 6 0 0.666701 0.912694 0.464017 10 1 0 1.012664 1.949942 0.584089 11 1 0 0.546597 0.494537 1.470865 12 6 0 1.706358 0.133238 -0.296516 13 1 0 1.946633 0.516109 -1.291058 14 6 0 2.328306 -0.961644 0.143693 15 1 0 3.072574 -1.480007 -0.455950 16 1 0 2.120374 -1.379455 1.127153 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0292891 1.8723918 1.6192917 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.7947688554 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758990. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611319743 A.U. after 11 cycles Convg = 0.3910D-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 0.000175187 -0.000227142 0.000076986 2 1 -0.000180566 -0.000105781 0.000055979 3 1 -0.000136409 0.000229307 0.000028822 4 6 0.000088146 0.000477914 0.000010758 5 1 0.000202933 0.000022635 -0.000186802 6 6 -0.000323704 -0.000639701 -0.000413425 7 1 0.000105535 0.000153003 0.000064997 8 1 -0.000056500 -0.000011840 0.000110374 9 6 0.000165358 -0.000200743 0.000721247 10 1 -0.000013979 -0.000002775 -0.000174721 11 1 -0.000084033 0.000064198 -0.000028477 12 6 0.000121642 0.000261997 -0.000345223 13 1 -0.000042942 -0.000248376 -0.000052613 14 6 -0.000234126 -0.000038470 0.000032439 15 1 0.000187031 0.000175156 -0.000092342 16 1 0.000026428 0.000090618 0.000192002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000721247 RMS 0.000220607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000577323 RMS 0.000157635 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.07D-05 DEPred=-5.27D-05 R= 1.15D+00 SS= 1.41D+00 RLast= 8.35D-02 DXNew= 5.6606D-01 2.5056D-01 Trust test= 1.15D+00 RLast= 8.35D-02 DXMaxT set to 3.37D-01 ITU= 1 1 0 Eigenvalues --- 0.00262 0.00607 0.00652 0.01702 0.01709 Eigenvalues --- 0.03144 0.03195 0.03195 0.03208 0.03958 Eigenvalues --- 0.04049 0.04884 0.05394 0.09412 0.09468 Eigenvalues --- 0.12761 0.12940 0.14508 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16010 0.20724 0.21971 Eigenvalues --- 0.22001 0.22023 0.27769 0.30992 0.31479 Eigenvalues --- 0.34910 0.35186 0.35506 0.35532 0.36341 Eigenvalues --- 0.36635 0.36654 0.36713 0.36795 0.37465 Eigenvalues --- 0.62839 0.66169 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.60564494D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.18002 -0.18002 Iteration 1 RMS(Cart)= 0.01142756 RMS(Int)= 0.00002429 Iteration 2 RMS(Cart)= 0.00004777 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 (DIIS) (GDIIS) (Total) R1 2.05787 -0.00020 -0.00003 -0.00047 -0.00051 2.05736 R2 2.05483 -0.00026 -0.00014 -0.00064 -0.00078 2.05405 R3 2.52032 -0.00017 -0.00042 -0.00002 -0.00043 2.51989 R4 2.06088 -0.00021 0.00018 -0.00053 -0.00035 2.06053 R5 2.84417 -0.00029 -0.00107 -0.00088 -0.00195 2.84222 R6 2.08055 0.00010 0.00040 0.00041 0.00081 2.08136 R7 2.07334 -0.00009 0.00024 -0.00022 0.00002 2.07336 R8 2.93158 -0.00023 -0.00129 -0.00071 -0.00200 2.92959 R9 2.07869 0.00002 0.00030 0.00016 0.00046 2.07915 R10 2.07270 -0.00001 0.00032 0.00006 0.00039 2.07309 R11 2.84518 -0.00030 -0.00106 -0.00095 -0.00201 2.84317 R12 2.06442 -0.00013 0.00014 -0.00026 -0.00013 2.06430 R13 2.52076 -0.00022 -0.00042 -0.00011 -0.00053 2.52023 R14 2.05469 -0.00026 -0.00015 -0.00065 -0.00080 2.05389 R15 2.05711 -0.00020 -0.00003 -0.00048 -0.00051 2.05660 A1 2.03117 0.00008 0.00048 0.00052 0.00100 2.03217 A2 2.12488 -0.00005 -0.00035 -0.00033 -0.00068 2.12420 A3 2.12712 -0.00003 -0.00013 -0.00019 -0.00032 2.12680 A4 2.08279 -0.00025 -0.00082 -0.00155 -0.00238 2.08041 A5 2.17933 0.00015 0.00001 0.00087 0.00087 2.18021 A6 2.02097 0.00009 0.00082 0.00070 0.00152 2.02248 A7 1.91176 -0.00013 -0.00035 0.00032 -0.00003 1.91173 A8 1.91479 -0.00020 0.00074 -0.00154 -0.00080 1.91398 A9 1.97653 0.00058 0.00060 0.00374 0.00433 1.98086 A10 1.86203 0.00000 -0.00070 -0.00208 -0.00278 1.85925 A11 1.88994 -0.00012 -0.00016 0.00020 0.00004 1.88998 A12 1.90516 -0.00015 -0.00022 -0.00096 -0.00118 1.90398 A13 1.88237 -0.00012 -0.00045 -0.00061 -0.00106 1.88131 A14 1.90903 -0.00004 0.00025 0.00057 0.00081 1.90985 A15 1.97727 0.00046 0.00049 0.00309 0.00358 1.98085 A16 1.86893 -0.00003 -0.00070 -0.00209 -0.00279 1.86614 A17 1.90300 -0.00012 0.00033 -0.00075 -0.00042 1.90258 A18 1.91978 -0.00017 0.00001 -0.00051 -0.00051 1.91927 A19 2.01562 0.00018 0.00090 0.00122 0.00212 2.01774 A20 2.18975 0.00006 -0.00003 0.00040 0.00037 2.19012 A21 2.07779 -0.00024 -0.00087 -0.00162 -0.00249 2.07530 A22 2.12759 -0.00006 -0.00020 -0.00040 -0.00061 2.12699 A23 2.12247 -0.00002 -0.00028 -0.00012 -0.00041 2.12207 A24 2.03311 0.00008 0.00049 0.00053 0.00102 2.03412 D1 3.13624 -0.00004 -0.00002 -0.00137 -0.00139 3.13485 D2 0.01044 -0.00005 -0.00040 -0.00194 -0.00233 0.00811 D3 -0.00975 -0.00002 -0.00049 -0.00056 -0.00104 -0.01080 D4 -3.13555 -0.00003 -0.00086 -0.00113 -0.00199 -3.13754 D5 -2.05400 0.00014 0.00134 0.00687 0.00821 -2.04579 D6 -0.01560 -0.00006 0.00072 0.00364 0.00437 -0.01124 D7 2.11766 0.00000 0.00138 0.00387 0.00526 2.12292 D8 1.10288 0.00014 0.00099 0.00633 0.00733 1.11021 D9 3.14128 -0.00006 0.00038 0.00311 0.00348 -3.13842 D10 -1.00864 -0.00001 0.00104 0.00334 0.00438 -1.00426 D11 -3.02056 0.00011 -0.00459 0.01333 0.00874 -3.01182 D12 -0.99371 -0.00001 -0.00554 0.01082 0.00528 -0.98842 D13 1.15472 0.00006 -0.00500 0.01274 0.00775 1.16247 D14 1.13882 -0.00001 -0.00443 0.01034 0.00591 1.14473 D15 -3.11751 -0.00014 -0.00537 0.00783 0.00245 -3.11506 D16 -0.96908 -0.00006 -0.00483 0.00975 0.00492 -0.96417 D17 -0.88194 0.00013 -0.00340 0.01321 0.00982 -0.87213 D18 1.14491 0.00001 -0.00434 0.01070 0.00636 1.15127 D19 -2.98984 0.00009 -0.00380 0.01262 0.00882 -2.98102 D20 1.06797 -0.00007 -0.00153 -0.00831 -0.00984 1.05813 D21 -2.06674 -0.00008 -0.00176 -0.00869 -0.01045 -2.07719 D22 -1.02822 -0.00013 -0.00150 -0.00902 -0.01052 -1.03874 D23 2.12026 -0.00013 -0.00173 -0.00940 -0.01113 2.10913 D24 -3.07272 0.00007 -0.00086 -0.00576 -0.00662 -3.07934 D25 0.07576 0.00007 -0.00108 -0.00614 -0.00723 0.06853 D26 -3.14105 0.00001 0.00087 0.00019 0.00106 -3.14000 D27 -0.00618 0.00004 0.00044 0.00158 0.00202 -0.00416 D28 0.00765 0.00000 0.00063 -0.00021 0.00042 0.00806 D29 -3.14067 0.00004 0.00020 0.00118 0.00138 -3.13929 Item Value Threshold Converged? Maximum Force 0.000577 0.000450 NO RMS Force 0.000158 0.000300 YES Maximum Displacement 0.037217 0.001800 NO RMS Displacement 0.011410 0.001200 NO Predicted change in Energy=-8.910384D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.588699 -0.676378 -0.171055 2 1 0 3.184784 0.076764 -0.683642 3 1 0 3.029088 -1.666468 -0.085903 4 6 0 1.384706 -0.396245 0.329006 5 1 0 0.820090 -1.183654 0.829145 6 6 0 0.708962 0.944897 0.246362 7 1 0 0.559098 1.344952 1.261545 8 1 0 1.361579 1.655564 -0.275973 9 6 0 -0.666642 0.900937 -0.467165 10 1 0 -1.012250 1.937618 -0.595133 11 1 0 -0.542985 0.479201 -1.472313 12 6 0 -1.710655 0.126239 0.290148 13 1 0 -1.951716 0.506935 1.285261 14 6 0 -2.338408 -0.963995 -0.152498 15 1 0 -3.086430 -1.477996 0.445461 16 1 0 -2.130530 -1.381800 -1.135676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088709 0.000000 3 H 1.086955 1.849430 0.000000 4 C 1.333467 2.118838 2.118870 0.000000 5 H 2.094208 3.077168 2.439282 1.090387 0.000000 6 C 2.517178 2.783570 3.508934 1.504036 2.209687 7 H 3.202717 3.505180 4.121301 2.140800 2.578553 8 H 2.637193 2.445993 3.721910 2.139265 3.094456 9 C 3.629442 3.944567 4.516122 2.554330 2.869898 10 H 4.469860 4.591918 5.438857 3.470785 3.889521 11 H 3.582748 3.831478 4.391553 2.779775 3.149566 12 C 4.397880 4.991597 5.081376 3.139389 2.900174 13 H 4.912886 5.517722 5.604657 3.586345 3.278573 14 C 4.935530 5.645436 5.413680 3.796810 3.314813 15 H 5.764527 6.558985 6.141453 4.601609 3.936337 16 H 4.868186 5.530308 5.273018 3.933636 3.550484 6 7 8 9 10 6 C 0.000000 7 H 1.101408 0.000000 8 H 1.097174 1.761936 0.000000 9 C 1.550271 2.165186 2.172486 0.000000 10 H 2.157818 2.503526 2.411738 1.100239 0.000000 11 H 2.176715 3.072148 2.538193 1.097029 1.765399 12 C 2.554734 2.753299 3.478211 1.504541 2.133678 13 H 2.889693 2.647078 3.838583 2.208540 2.542701 14 C 3.617931 3.965640 4.535112 2.524240 3.220866 15 H 4.507222 4.682404 5.488575 3.513913 4.129344 16 H 3.922533 4.518401 4.707387 2.792985 3.544189 11 12 13 14 15 11 H 0.000000 12 C 2.143432 0.000000 13 H 3.096692 1.092378 0.000000 14 C 2.654858 1.333649 2.092921 0.000000 15 H 3.738662 2.119068 2.435733 1.086871 0.000000 16 H 2.469200 2.117416 3.075749 1.088308 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 -2.584914 -0.682420 0.185773 2 1 0 -3.181017 0.070054 0.699321 3 1 0 -3.022415 -1.674179 0.105277 4 6 0 -1.384292 -0.399581 -0.320826 5 1 0 -0.819484 -1.186394 -0.821686 6 6 0 -0.712621 0.944001 -0.244871 7 1 0 -0.568999 1.341947 -1.261784 8 1 0 -1.365066 1.653838 0.278807 9 6 0 0.666555 0.906430 0.462095 10 1 0 1.009326 1.944575 0.585747 11 1 0 0.549162 0.486864 1.468900 12 6 0 1.709466 0.133258 -0.298290 13 1 0 1.944444 0.512199 -1.295525 14 6 0 2.342975 -0.953751 0.144086 15 1 0 3.089803 -1.466802 -0.456178 16 1 0 2.141243 -1.369723 1.129320 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1003098 1.8577200 1.6115324 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.7000763220 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758990. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611327556 A.U. after 10 cycles Convg = 0.2860D-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 0.000172824 0.000023894 -0.000048826 2 1 0.000024625 -0.000028130 -0.000005735 3 1 0.000000571 0.000004066 -0.000007999 4 6 -0.000120239 -0.000159895 0.000059429 5 1 -0.000057043 0.000019286 -0.000002870 6 6 -0.000043508 0.000283731 0.000029077 7 1 0.000028676 -0.000047195 -0.000067238 8 1 0.000007217 -0.000050590 0.000010573 9 6 0.000053903 0.000199417 -0.000091364 10 1 -0.000002504 -0.000055002 -0.000013773 11 1 -0.000013431 -0.000009433 0.000073230 12 6 -0.000010811 -0.000010511 0.000237501 13 1 0.000076169 0.000010347 -0.000041777 14 6 -0.000079239 -0.000143840 -0.000137014 15 1 -0.000015787 -0.000004486 -0.000011078 16 1 -0.000021425 -0.000031660 0.000017864 ------------------------------------------------------------------- Cartesian Forces: Max 0.000283731 RMS 0.000085041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000246334 RMS 0.000059152 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -7.81D-06 DEPred=-8.91D-06 R= 8.77D-01 SS= 1.41D+00 RLast= 3.59D-02 DXNew= 5.6606D-01 1.0771D-01 Trust test= 8.77D-01 RLast= 3.59D-02 DXMaxT set to 3.37D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00267 0.00515 0.00653 0.01696 0.01705 Eigenvalues --- 0.03128 0.03195 0.03197 0.03208 0.03969 Eigenvalues --- 0.04050 0.05146 0.05394 0.09446 0.09471 Eigenvalues --- 0.12763 0.12980 0.15502 0.16000 0.16000 Eigenvalues --- 0.16000 0.16007 0.16101 0.21551 0.21973 Eigenvalues --- 0.22010 0.22191 0.27679 0.31468 0.31750 Eigenvalues --- 0.35009 0.35186 0.35505 0.35552 0.36356 Eigenvalues --- 0.36630 0.36652 0.36712 0.36795 0.37317 Eigenvalues --- 0.62855 0.68243 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-4.96005426D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.84169 0.21257 -0.05425 Iteration 1 RMS(Cart)= 0.00402238 RMS(Int)= 0.00000646 Iteration 2 RMS(Cart)= 0.00001084 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 (DIIS) (GDIIS) (Total) R1 2.05736 -0.00001 0.00007 -0.00012 -0.00005 2.05731 R2 2.05405 0.00000 0.00008 -0.00015 -0.00007 2.05398 R3 2.51989 0.00020 -0.00006 0.00030 0.00024 2.52013 R4 2.06053 0.00002 0.00011 -0.00011 0.00000 2.06053 R5 2.84222 0.00014 -0.00001 0.00025 0.00024 2.84245 R6 2.08136 -0.00008 -0.00001 -0.00014 -0.00015 2.08122 R7 2.07336 -0.00003 0.00007 -0.00015 -0.00009 2.07327 R8 2.92959 0.00000 -0.00007 -0.00003 -0.00011 2.92948 R9 2.07915 -0.00005 0.00002 -0.00011 -0.00009 2.07906 R10 2.07309 -0.00006 0.00004 -0.00017 -0.00013 2.07296 R11 2.84317 0.00016 0.00000 0.00029 0.00029 2.84346 R12 2.06430 -0.00005 0.00006 -0.00020 -0.00014 2.06416 R13 2.52023 0.00025 -0.00004 0.00034 0.00029 2.52052 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 2.03217 -0.00003 -0.00001 -0.00007 -0.00008 2.03209 A2 2.12420 0.00005 0.00000 0.00022 0.00022 2.12442 A3 2.12680 -0.00002 0.00001 -0.00014 -0.00013 2.12667 A4 2.08041 0.00004 0.00013 -0.00005 0.00007 2.08048 A5 2.18021 0.00003 -0.00014 0.00034 0.00020 2.18041 A6 2.02248 -0.00008 0.00001 -0.00028 -0.00027 2.02221 A7 1.91173 0.00001 -0.00010 -0.00031 -0.00041 1.91132 A8 1.91398 0.00003 0.00035 -0.00019 0.00016 1.91414 A9 1.98086 -0.00012 -0.00050 0.00030 -0.00021 1.98066 A10 1.85925 -0.00001 0.00023 -0.00023 0.00000 1.85925 A11 1.88998 0.00003 -0.00005 -0.00003 -0.00009 1.88989 A12 1.90398 0.00008 0.00012 0.00043 0.00055 1.90453 A13 1.88131 0.00003 0.00003 0.00031 0.00035 1.88165 A14 1.90985 0.00003 -0.00005 0.00002 -0.00003 1.90981 A15 1.98085 -0.00007 -0.00042 0.00037 -0.00005 1.98080 A16 1.86614 -0.00001 0.00023 -0.00031 -0.00008 1.86606 A17 1.90258 0.00004 0.00016 0.00024 0.00040 1.90299 A18 1.91927 -0.00002 0.00008 -0.00065 -0.00056 1.91871 A19 2.01774 -0.00006 -0.00006 -0.00013 -0.00020 2.01755 A20 2.19012 0.00000 -0.00007 0.00009 0.00002 2.19015 A21 2.07530 0.00007 0.00013 0.00004 0.00017 2.07548 A22 2.12699 -0.00001 0.00003 -0.00011 -0.00008 2.12691 A23 2.12207 0.00004 -0.00002 0.00023 0.00021 2.12227 A24 2.03412 -0.00004 -0.00001 -0.00011 -0.00013 2.03399 D1 3.13485 0.00000 0.00021 -0.00011 0.00010 3.13495 D2 0.00811 0.00000 0.00025 -0.00058 -0.00033 0.00778 D3 -0.01080 0.00001 0.00002 0.00015 0.00017 -0.01063 D4 -3.13754 0.00000 0.00006 -0.00032 -0.00026 -3.13780 D5 -2.04579 0.00001 -0.00090 0.00387 0.00297 -2.04282 D6 -0.01124 0.00001 -0.00047 0.00331 0.00283 -0.00841 D7 2.12292 0.00005 -0.00042 0.00393 0.00352 2.12644 D8 1.11021 0.00000 -0.00086 0.00341 0.00255 1.11277 D9 -3.13842 0.00001 -0.00044 0.00285 0.00241 -3.13601 D10 -1.00426 0.00004 -0.00038 0.00348 0.00310 -1.00116 D11 -3.01182 -0.00004 -0.00277 -0.00263 -0.00540 -3.01722 D12 -0.98842 -0.00001 -0.00251 -0.00282 -0.00532 -0.99375 D13 1.16247 -0.00007 -0.00273 -0.00338 -0.00611 1.15636 D14 1.14473 0.00002 -0.00227 -0.00241 -0.00468 1.14005 D15 -3.11506 0.00004 -0.00201 -0.00260 -0.00460 -3.11966 D16 -0.96417 -0.00001 -0.00224 -0.00316 -0.00539 -0.96956 D17 -0.87213 -0.00003 -0.00258 -0.00235 -0.00493 -0.87705 D18 1.15127 0.00000 -0.00232 -0.00254 -0.00485 1.14642 D19 -2.98102 -0.00006 -0.00254 -0.00310 -0.00564 -2.98666 D20 1.05813 0.00000 0.00110 -0.00342 -0.00232 1.05581 D21 -2.07719 0.00000 0.00112 -0.00387 -0.00275 -2.07993 D22 -1.03874 -0.00002 0.00121 -0.00422 -0.00301 -1.04175 D23 2.10913 -0.00003 0.00124 -0.00467 -0.00343 2.10570 D24 -3.07934 -0.00002 0.00079 -0.00361 -0.00282 -3.08216 D25 0.06853 -0.00003 0.00082 -0.00406 -0.00325 0.06528 D26 -3.14000 0.00002 0.00010 0.00050 0.00059 -3.13940 D27 -0.00416 0.00001 -0.00019 0.00076 0.00057 -0.00359 D28 0.00806 0.00001 0.00012 0.00003 0.00016 0.00822 D29 -3.13929 0.00001 -0.00016 0.00030 0.00014 -3.13915 Item Value Threshold Converged? Maximum Force 0.000246 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.011950 0.001800 NO RMS Displacement 0.004021 0.001200 NO Predicted change in Energy=-1.100943D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.587993 -0.677587 -0.168971 2 1 0 3.185710 0.073786 -0.682197 3 1 0 3.026951 -1.668080 -0.081601 4 6 0 1.383653 -0.395139 0.329286 5 1 0 0.817515 -1.180940 0.830231 6 6 0 0.709474 0.946771 0.244064 7 1 0 0.561858 1.349336 1.258501 8 1 0 1.362143 1.655322 -0.280977 9 6 0 -0.667521 0.902250 -0.466618 10 1 0 -1.015075 1.938523 -0.592174 11 1 0 -0.545405 0.482420 -1.472676 12 6 0 -1.708689 0.123901 0.291167 13 1 0 -1.946433 0.500612 1.288512 14 6 0 -2.337796 -0.964740 -0.153939 15 1 0 -3.083877 -1.481140 0.444332 16 1 0 -2.133111 -1.378723 -1.139370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088681 0.000000 3 H 1.086920 1.849328 0.000000 4 C 1.333593 2.119056 2.118876 0.000000 5 H 2.094365 3.077357 2.439334 1.090386 0.000000 6 C 2.517533 2.784207 3.509160 1.504162 2.209620 7 H 3.201768 3.503989 4.120359 2.140557 2.578967 8 H 2.637749 2.446964 3.722410 2.139457 3.094477 9 C 3.630819 3.947178 4.517074 2.554212 2.868245 10 H 4.472721 4.596950 5.441162 3.471162 3.887503 11 H 3.586565 3.835761 4.395619 2.781806 3.150826 12 C 4.394950 4.990500 5.077050 3.135831 2.893943 13 H 4.906468 5.514052 5.595979 3.579380 3.267575 14 C 4.934174 5.645060 5.411139 3.795673 3.312298 15 H 5.761246 6.557025 6.136267 4.599072 3.931908 16 H 4.870533 5.532508 5.275305 3.935990 3.553117 6 7 8 9 10 6 C 0.000000 7 H 1.101332 0.000000 8 H 1.097128 1.761839 0.000000 9 C 1.550214 2.165015 2.172813 0.000000 10 H 2.157994 2.501771 2.414169 1.100191 0.000000 11 H 2.176589 3.071954 2.536649 1.096961 1.765251 12 C 2.554769 2.755505 3.478881 1.504692 2.134068 13 H 2.888559 2.648161 3.839704 2.208487 2.544012 14 C 3.619134 3.969625 4.535462 2.524528 3.220338 15 H 4.508256 4.686774 5.489131 3.514137 4.128969 16 H 3.924551 4.522715 4.707343 2.793455 3.543099 11 12 13 14 15 11 H 0.000000 12 C 2.143107 0.000000 13 H 3.096348 1.092306 0.000000 14 C 2.654431 1.333804 2.093105 0.000000 15 H 3.738225 2.119141 2.435931 1.086846 0.000000 16 H 2.468959 2.117651 3.075932 1.088279 1.850015 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 -2.583837 -0.684338 0.185685 2 1 0 -3.181574 0.066693 0.699385 3 1 0 -3.019608 -1.676740 0.104220 4 6 0 -1.383212 -0.399291 -0.320001 5 1 0 -0.816861 -1.184822 -0.821129 6 6 0 -0.713527 0.945375 -0.243202 7 1 0 -0.572791 1.344807 -1.259853 8 1 0 -1.365995 1.653429 0.282761 9 6 0 0.667383 0.908462 0.460282 10 1 0 1.011788 1.946446 0.580255 11 1 0 0.552166 0.491828 1.468480 12 6 0 1.707360 0.131191 -0.300241 13 1 0 1.938408 0.505160 -1.300189 14 6 0 2.342824 -0.953525 0.145416 15 1 0 3.087606 -1.469352 -0.454965 16 1 0 2.144909 -1.364688 1.133406 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0910434 1.8590982 1.6120008 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.7044926900 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758990. SCF Done: E(RB3LYP) = -234.611328855 A.U. after 8 cycles Convg = 0.7703D-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 0.000014491 0.000047392 0.000004741 2 1 0.000014513 -0.000005286 -0.000016179 3 1 0.000012899 -0.000018384 0.000000517 4 6 0.000026413 -0.000119340 -0.000014280 5 1 -0.000031602 0.000012169 -0.000012127 6 6 -0.000054604 0.000149367 0.000064333 7 1 0.000015027 -0.000022444 -0.000011366 8 1 -0.000008742 -0.000021593 -0.000013073 9 6 0.000067724 0.000064868 -0.000106307 10 1 -0.000014901 -0.000028242 0.000010141 11 1 0.000004420 -0.000017812 0.000016231 12 6 -0.000062133 -0.000037305 0.000114789 13 1 0.000032063 0.000008918 0.000005201 14 6 0.000007782 0.000019108 -0.000050781 15 1 -0.000019846 -0.000013273 0.000009587 16 1 -0.000003504 -0.000018141 -0.000001427 ------------------------------------------------------------------- Cartesian Forces: Max 0.000149367 RMS 0.000044795 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000090715 RMS 0.000022013 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.30D-06 DEPred=-1.10D-06 R= 1.18D+00 SS= 1.41D+00 RLast= 1.88D-02 DXNew= 5.6606D-01 5.6361D-02 Trust test= 1.18D+00 RLast= 1.88D-02 DXMaxT set to 3.37D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00302 0.00413 0.00650 0.01691 0.01706 Eigenvalues --- 0.03121 0.03195 0.03197 0.03209 0.03968 Eigenvalues --- 0.04370 0.05094 0.05399 0.09414 0.09468 Eigenvalues --- 0.12876 0.13000 0.15132 0.15934 0.16000 Eigenvalues --- 0.16000 0.16006 0.16010 0.21378 0.21931 Eigenvalues --- 0.21973 0.22172 0.27491 0.30946 0.31490 Eigenvalues --- 0.34946 0.35189 0.35483 0.35561 0.36354 Eigenvalues --- 0.36641 0.36665 0.36718 0.36796 0.37534 Eigenvalues --- 0.62870 0.67644 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-9.44749273D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.34109 -0.28230 -0.09514 0.03636 Iteration 1 RMS(Cart)= 0.00252366 RMS(Int)= 0.00000237 Iteration 2 RMS(Cart)= 0.00000344 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 (DIIS) (GDIIS) (Total) R1 2.05731 0.00001 -0.00004 0.00005 0.00000 2.05731 R2 2.05398 0.00002 -0.00004 0.00007 0.00003 2.05401 R3 2.52013 0.00003 0.00014 -0.00007 0.00007 2.52019 R4 2.06053 0.00000 -0.00006 0.00007 0.00001 2.06054 R5 2.84245 0.00009 0.00018 0.00013 0.00032 2.84277 R6 2.08122 -0.00002 -0.00008 0.00001 -0.00007 2.08114 R7 2.07327 -0.00001 -0.00008 0.00002 -0.00006 2.07322 R8 2.92948 0.00000 0.00011 -0.00029 -0.00018 2.92930 R9 2.07906 -0.00002 -0.00006 -0.00002 -0.00008 2.07897 R10 2.07296 -0.00001 -0.00009 0.00006 -0.00003 2.07293 R11 2.84346 0.00009 0.00019 0.00011 0.00031 2.84376 R12 2.06416 0.00000 -0.00008 0.00005 -0.00003 2.06413 R13 2.52052 0.00003 0.00015 -0.00008 0.00008 2.52060 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 2.03209 -0.00001 -0.00007 0.00000 -0.00007 2.03202 A2 2.12442 0.00002 0.00011 0.00009 0.00019 2.12462 A3 2.12667 -0.00001 -0.00004 -0.00009 -0.00012 2.12655 A4 2.08048 0.00003 0.00005 0.00012 0.00017 2.08066 A5 2.18041 0.00000 0.00012 -0.00005 0.00007 2.18047 A6 2.02221 -0.00003 -0.00017 -0.00007 -0.00024 2.02198 A7 1.91132 0.00000 -0.00007 -0.00009 -0.00016 1.91116 A8 1.91414 0.00000 -0.00014 0.00013 -0.00001 1.91413 A9 1.98066 -0.00004 0.00006 -0.00030 -0.00024 1.98042 A10 1.85925 0.00000 -0.00002 0.00018 0.00016 1.85941 A11 1.88989 0.00002 0.00000 0.00012 0.00013 1.89002 A12 1.90453 0.00001 0.00016 -0.00001 0.00016 1.90469 A13 1.88165 0.00002 0.00015 -0.00001 0.00014 1.88179 A14 1.90981 0.00001 -0.00001 0.00016 0.00015 1.90996 A15 1.98080 -0.00003 0.00009 -0.00027 -0.00017 1.98062 A16 1.86606 0.00000 -0.00005 0.00017 0.00012 1.86618 A17 1.90299 -0.00001 0.00005 -0.00020 -0.00015 1.90283 A18 1.91871 0.00001 -0.00022 0.00016 -0.00007 1.91864 A19 2.01755 -0.00002 -0.00012 0.00003 -0.00009 2.01745 A20 2.19015 -0.00002 0.00004 -0.00018 -0.00014 2.19000 A21 2.07548 0.00004 0.00009 0.00015 0.00024 2.07572 A22 2.12691 0.00000 -0.00002 -0.00004 -0.00006 2.12684 A23 2.12227 0.00002 0.00010 0.00005 0.00015 2.12242 A24 2.03399 -0.00001 -0.00008 0.00000 -0.00009 2.03391 D1 3.13495 0.00000 -0.00004 -0.00004 -0.00008 3.13486 D2 0.00778 -0.00001 -0.00017 -0.00035 -0.00052 0.00725 D3 -0.01063 0.00000 0.00009 -0.00013 -0.00004 -0.01067 D4 -3.13780 -0.00001 -0.00003 -0.00044 -0.00048 -3.13828 D5 -2.04282 0.00001 0.00123 0.00219 0.00341 -2.03940 D6 -0.00841 0.00002 0.00108 0.00242 0.00350 -0.00490 D7 2.12644 0.00001 0.00123 0.00230 0.00353 2.12997 D8 1.11277 0.00001 0.00110 0.00188 0.00298 1.11575 D9 -3.13601 0.00002 0.00095 0.00212 0.00307 -3.13294 D10 -1.00116 0.00001 0.00110 0.00199 0.00310 -0.99806 D11 -3.01722 -0.00001 -0.00040 0.00064 0.00024 -3.01698 D12 -0.99375 0.00001 -0.00039 0.00093 0.00054 -0.99321 D13 1.15636 0.00001 -0.00062 0.00107 0.00045 1.15680 D14 1.14005 0.00000 -0.00035 0.00087 0.00052 1.14056 D15 -3.11966 0.00002 -0.00034 0.00116 0.00081 -3.11885 D16 -0.96956 0.00002 -0.00057 0.00129 0.00072 -0.96884 D17 -0.87705 -0.00002 -0.00042 0.00059 0.00018 -0.87688 D18 1.14642 0.00000 -0.00040 0.00088 0.00048 1.14689 D19 -2.98666 0.00000 -0.00064 0.00102 0.00038 -2.98628 D20 1.05581 -0.00001 -0.00106 -0.00191 -0.00297 1.05284 D21 -2.07993 -0.00001 -0.00119 -0.00226 -0.00345 -2.08338 D22 -1.04175 -0.00001 -0.00134 -0.00159 -0.00293 -1.04468 D23 2.10570 -0.00001 -0.00148 -0.00193 -0.00341 2.10229 D24 -3.08216 -0.00001 -0.00118 -0.00177 -0.00295 -3.08511 D25 0.06528 -0.00002 -0.00131 -0.00211 -0.00343 0.06186 D26 -3.13940 0.00001 0.00009 0.00049 0.00058 -3.13882 D27 -0.00359 0.00001 0.00023 0.00043 0.00066 -0.00293 D28 0.00822 0.00000 -0.00005 0.00014 0.00009 0.00831 D29 -3.13915 0.00000 0.00009 0.00008 0.00017 -3.13899 Item Value Threshold Converged? Maximum Force 0.000091 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.008814 0.001800 NO RMS Displacement 0.002524 0.001200 NO Predicted change in Energy=-2.880028D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.589883 -0.676612 -0.167489 2 1 0 3.188660 0.075469 -0.678442 3 1 0 3.029032 -1.667028 -0.079982 4 6 0 1.384086 -0.395318 0.327983 5 1 0 0.816915 -1.181841 0.826635 6 6 0 0.709516 0.946599 0.243013 7 1 0 0.562293 1.348973 1.257541 8 1 0 1.361785 1.655235 -0.282350 9 6 0 -0.667695 0.901397 -0.466994 10 1 0 -1.015734 1.937424 -0.592846 11 1 0 -0.546112 0.480966 -1.472850 12 6 0 -1.708307 0.123116 0.291949 13 1 0 -1.943410 0.498733 1.290313 14 6 0 -2.339962 -0.963840 -0.153784 15 1 0 -3.085785 -1.479987 0.445067 16 1 0 -2.137776 -1.376715 -1.140195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088683 0.000000 3 H 1.086938 1.849305 0.000000 4 C 1.333629 2.119202 2.118851 0.000000 5 H 2.094506 3.077541 2.439431 1.090392 0.000000 6 C 2.517758 2.784619 3.509349 1.504329 2.209616 7 H 3.200754 3.502520 4.119470 2.140554 2.579831 8 H 2.637978 2.447453 3.722647 2.139573 3.094467 9 C 3.632028 3.949474 4.518006 2.554068 2.866604 10 H 4.473767 4.599036 5.441988 3.471131 3.886301 11 H 3.588652 3.839797 4.397228 2.781463 3.148079 12 C 4.396031 4.992416 5.077926 3.135756 2.892325 13 H 4.904832 5.513012 5.594052 3.577379 3.264770 14 C 4.938225 5.649876 5.415351 3.797875 3.312797 15 H 5.764881 6.561279 6.140167 4.601083 3.932627 16 H 4.877198 5.540124 5.282446 3.939822 3.554798 6 7 8 9 10 6 C 0.000000 7 H 1.101293 0.000000 8 H 1.097099 1.761888 0.000000 9 C 1.550116 2.164997 2.172821 0.000000 10 H 2.157981 2.502074 2.414256 1.100146 0.000000 11 H 2.176603 3.071975 2.536980 1.096946 1.765282 12 C 2.554679 2.755125 3.478889 1.504855 2.134064 13 H 2.887116 2.646230 3.838630 2.208555 2.544936 14 C 3.620296 3.970394 4.536409 2.524616 3.219268 15 H 4.509263 4.687388 5.489957 3.514258 4.128083 16 H 3.926591 4.524255 4.709091 2.793587 3.541480 11 12 13 14 15 11 H 0.000000 12 C 2.143191 0.000000 13 H 3.096422 1.092288 0.000000 14 C 2.654298 1.333844 2.093272 0.000000 15 H 3.738139 2.119159 2.436143 1.086868 0.000000 16 H 2.468812 2.117775 3.076110 1.088279 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 -2.585515 -0.683821 0.185001 2 1 0 -3.184440 0.068157 0.695932 3 1 0 -3.021259 -1.676309 0.104204 4 6 0 -1.383539 -0.400016 -0.318262 5 1 0 -0.816018 -1.186503 -0.816571 6 6 0 -0.713766 0.944871 -0.242816 7 1 0 -0.573636 1.343371 -1.259875 8 1 0 -1.365933 1.653259 0.283006 9 6 0 0.667451 0.908126 0.459857 10 1 0 1.012118 1.946038 0.579297 11 1 0 0.552984 0.491631 1.468183 12 6 0 1.706955 0.130580 -0.301354 13 1 0 1.935156 0.502736 -1.302611 14 6 0 2.345268 -0.951953 0.145656 15 1 0 3.089835 -1.467815 -0.455002 16 1 0 2.150063 -1.361290 1.134943 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1006709 1.8572172 1.6108924 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.6874554417 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758990. SCF Done: E(RB3LYP) = -234.611329283 A.U. after 8 cycles Convg = 0.3297D-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 -0.000031422 0.000019319 0.000018504 2 1 0.000002182 0.000002998 -0.000008017 3 1 0.000008442 -0.000010974 -0.000007083 4 6 0.000049180 -0.000028432 -0.000018352 5 1 -0.000010993 0.000003363 -0.000007434 6 6 -0.000009141 0.000022428 0.000016923 7 1 0.000005161 0.000000218 0.000004757 8 1 0.000004737 -0.000004298 -0.000003642 9 6 0.000014979 0.000000057 -0.000019538 10 1 -0.000018745 0.000002914 0.000001147 11 1 -0.000000504 -0.000004149 0.000003096 12 6 -0.000033199 -0.000032662 -0.000004742 13 1 0.000010363 0.000005869 0.000009500 14 6 0.000013325 0.000036766 0.000011716 15 1 -0.000006679 -0.000011381 0.000005914 16 1 0.000002316 -0.000002035 -0.000002749 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049180 RMS 0.000015852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000027172 RMS 0.000008189 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -4.28D-07 DEPred=-2.88D-07 R= 1.49D+00 Trust test= 1.49D+00 RLast= 1.14D-02 DXMaxT set to 3.37D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00261 0.00350 0.00649 0.01701 0.01712 Eigenvalues --- 0.03131 0.03195 0.03197 0.03211 0.03972 Eigenvalues --- 0.04363 0.05018 0.05401 0.09364 0.09471 Eigenvalues --- 0.12786 0.13013 0.14777 0.15992 0.16000 Eigenvalues --- 0.16002 0.16006 0.16133 0.21373 0.21956 Eigenvalues --- 0.21976 0.22174 0.27893 0.30537 0.31479 Eigenvalues --- 0.35085 0.35221 0.35503 0.35579 0.36379 Eigenvalues --- 0.36641 0.36667 0.36722 0.36797 0.38118 Eigenvalues --- 0.62868 0.69537 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.26646036D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.36406 -0.40444 0.05013 -0.01499 0.00524 Iteration 1 RMS(Cart)= 0.00114699 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05731 0.00001 0.00000 0.00001 0.00001 2.05732 R2 2.05401 0.00001 0.00001 0.00003 0.00004 2.05405 R3 2.52019 -0.00003 0.00002 -0.00007 -0.00004 2.52015 R4 2.06054 0.00000 0.00000 0.00001 0.00001 2.06055 R5 2.84277 0.00002 0.00012 -0.00001 0.00011 2.84288 R6 2.08114 0.00000 -0.00002 0.00003 0.00000 2.08115 R7 2.07322 0.00000 -0.00002 0.00002 0.00000 2.07321 R8 2.92930 0.00002 -0.00005 0.00007 0.00002 2.92932 R9 2.07897 0.00001 -0.00003 0.00005 0.00002 2.07900 R10 2.07293 0.00000 -0.00001 0.00000 -0.00001 2.07292 R11 2.84376 0.00002 0.00011 -0.00002 0.00009 2.84385 R12 2.06413 0.00001 -0.00001 0.00002 0.00001 2.06414 R13 2.52060 -0.00003 0.00002 -0.00006 -0.00004 2.52056 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 2.03202 0.00000 -0.00003 -0.00001 -0.00003 2.03199 A2 2.12462 0.00000 0.00007 -0.00004 0.00002 2.12464 A3 2.12655 0.00000 -0.00004 0.00005 0.00001 2.12656 A4 2.08066 0.00001 0.00006 0.00003 0.00009 2.08075 A5 2.18047 0.00000 0.00002 0.00000 0.00002 2.18050 A6 2.02198 -0.00001 -0.00008 -0.00003 -0.00011 2.02186 A7 1.91116 0.00000 -0.00003 0.00001 -0.00003 1.91113 A8 1.91413 -0.00001 -0.00004 -0.00004 -0.00008 1.91405 A9 1.98042 -0.00001 -0.00005 -0.00002 -0.00008 1.98034 A10 1.85941 0.00000 0.00005 -0.00002 0.00003 1.85943 A11 1.89002 0.00000 0.00005 0.00000 0.00005 1.89007 A12 1.90469 0.00001 0.00003 0.00009 0.00012 1.90481 A13 1.88179 0.00001 0.00004 0.00011 0.00015 1.88195 A14 1.90996 0.00000 0.00006 0.00000 0.00005 1.91002 A15 1.98062 0.00000 -0.00004 0.00000 -0.00004 1.98058 A16 1.86618 0.00000 0.00004 -0.00002 0.00002 1.86620 A17 1.90283 -0.00001 -0.00009 -0.00007 -0.00016 1.90267 A18 1.91864 0.00000 -0.00001 -0.00002 -0.00002 1.91862 A19 2.01745 -0.00001 -0.00003 -0.00006 -0.00009 2.01736 A20 2.19000 0.00000 -0.00005 0.00004 -0.00001 2.18999 A21 2.07572 0.00001 0.00008 0.00002 0.00010 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 3.13486 0.00000 -0.00005 -0.00009 -0.00014 3.13472 D2 0.00725 0.00000 -0.00019 0.00008 -0.00011 0.00714 D3 -0.01067 0.00000 -0.00002 0.00003 0.00001 -0.01065 D4 -3.13828 0.00000 -0.00016 0.00020 0.00004 -3.13823 D5 -2.03940 0.00000 0.00116 0.00034 0.00151 -2.03790 D6 -0.00490 0.00000 0.00118 0.00029 0.00147 -0.00343 D7 2.12997 0.00000 0.00115 0.00036 0.00152 2.13148 D8 1.11575 0.00001 0.00103 0.00051 0.00154 1.11729 D9 -3.13294 0.00000 0.00104 0.00046 0.00150 -3.13143 D10 -0.99806 0.00001 0.00102 0.00053 0.00154 -0.99652 D11 -3.01698 0.00000 0.00052 -0.00002 0.00050 -3.01648 D12 -0.99321 0.00001 0.00062 0.00002 0.00064 -0.99256 D13 1.15680 0.00001 0.00063 -0.00001 0.00062 1.15743 D14 1.14056 0.00000 0.00056 -0.00001 0.00055 1.14112 D15 -3.11885 0.00000 0.00066 0.00003 0.00069 -3.11816 D16 -0.96884 0.00001 0.00067 0.00001 0.00067 -0.96817 D17 -0.87688 -0.00001 0.00046 -0.00003 0.00043 -0.87645 D18 1.14689 0.00000 0.00056 0.00001 0.00057 1.14746 D19 -2.98628 0.00000 0.00056 -0.00001 0.00055 -2.98573 D20 1.05284 0.00000 -0.00104 -0.00008 -0.00112 1.05171 D21 -2.08338 0.00000 -0.00120 0.00004 -0.00115 -2.08454 D22 -1.04468 -0.00001 -0.00100 -0.00017 -0.00118 -1.04586 D23 2.10229 -0.00001 -0.00116 -0.00005 -0.00121 2.10108 D24 -3.08511 0.00000 -0.00100 -0.00010 -0.00110 -3.08621 D25 0.06186 0.00000 -0.00116 0.00003 -0.00113 0.06073 D26 -3.13882 0.00000 0.00017 -0.00013 0.00004 -3.13878 D27 -0.00293 0.00000 0.00022 -0.00006 0.00017 -0.00276 D28 0.00831 0.00000 0.00001 0.00000 0.00001 0.00832 D29 -3.13899 0.00000 0.00006 0.00007 0.00014 -3.13885 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.003875 0.001800 NO RMS Displacement 0.001147 0.001200 YES Predicted change in Energy=-4.500766D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.590812 -0.676086 -0.166872 2 1 0 3.190030 0.076532 -0.676524 3 1 0 3.030082 -1.666501 -0.079704 4 6 0 1.384352 -0.395501 0.327323 5 1 0 0.816651 -1.182528 0.824584 6 6 0 0.709523 0.946371 0.242674 7 1 0 0.562347 1.348502 1.257307 8 1 0 1.361698 1.655158 -0.282599 9 6 0 -0.667755 0.900954 -0.467216 10 1 0 -1.015954 1.936897 -0.593421 11 1 0 -0.546333 0.480103 -1.472911 12 6 0 -1.708339 0.122995 0.292187 13 1 0 -1.942462 0.498464 1.290844 14 6 0 -2.340958 -0.963384 -0.153522 15 1 0 -3.086720 -1.479339 0.445605 16 1 0 -2.139586 -1.376068 -1.140186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088689 0.000000 3 H 1.086959 1.849309 0.000000 4 C 1.333605 2.119198 2.118854 0.000000 5 H 2.094544 3.077578 2.439517 1.090396 0.000000 6 C 2.517805 2.784683 3.509419 1.504387 2.209594 7 H 3.200298 3.501760 4.119170 2.140586 2.580317 8 H 2.637957 2.447455 3.722646 2.139561 3.094413 9 C 3.632564 3.950442 4.518406 2.554062 2.865852 10 H 4.474190 4.599800 5.442314 3.471212 3.885870 11 H 3.589455 3.841551 4.397690 2.781199 3.146515 12 C 4.396813 4.993454 5.078704 3.136050 2.891956 13 H 4.904597 5.512807 5.593895 3.577042 3.264328 14 C 4.940148 5.652149 5.417369 3.798899 3.312885 15 H 5.766689 6.563345 6.142169 4.602084 3.932941 16 H 4.879956 5.543450 5.285304 3.941221 3.554872 6 7 8 9 10 6 C 0.000000 7 H 1.101295 0.000000 8 H 1.097098 1.761905 0.000000 9 C 1.550130 2.165048 2.172921 0.000000 10 H 2.158116 2.502486 2.414376 1.100158 0.000000 11 H 2.176652 3.072032 2.537357 1.096942 1.765303 12 C 2.554693 2.754876 3.478941 1.504902 2.133996 13 H 2.886573 2.645328 3.838116 2.208540 2.545183 14 C 3.620713 3.970445 4.536858 2.524632 3.218815 15 H 4.509624 4.687348 5.490334 3.514317 4.127749 16 H 3.927269 4.524565 4.709859 2.793564 3.540796 11 12 13 14 15 11 H 0.000000 12 C 2.143212 0.000000 13 H 3.096426 1.092293 0.000000 14 C 2.654264 1.333822 2.093320 0.000000 15 H 3.738139 2.119184 2.436280 1.086887 0.000000 16 H 2.468710 2.117747 3.076139 1.088285 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 0.184628 2 1 0 -3.185804 0.069205 0.694042 3 1 0 -3.022187 -1.675957 0.104479 4 6 0 -1.383767 -0.400385 -0.317465 5 1 0 -0.815664 -1.187482 -0.814156 6 6 0 -0.713825 0.944523 -0.242760 7 1 0 -0.573787 1.342481 -1.260045 8 1 0 -1.365937 1.653179 0.282768 9 6 0 0.667475 0.907867 0.459784 10 1 0 1.012236 1.945756 0.579255 11 1 0 0.553215 0.491250 1.468077 12 6 0 1.706984 0.130479 -0.301674 13 1 0 1.934161 0.502194 -1.303334 14 6 0 2.346338 -0.951295 0.145621 15 1 0 3.090866 -1.467099 -0.455170 16 1 0 2.151994 -1.360151 1.135283 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1057649 1.8562652 1.6103311 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.6792895413 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758990. SCF Done: E(RB3LYP) = -234.611329339 A.U. after 7 cycles Convg = 0.5322D-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 -0.000007624 -0.000001390 0.000000073 2 1 0.000000307 0.000002566 -0.000003946 3 1 0.000003009 0.000001823 -0.000003834 4 6 0.000002918 0.000000149 -0.000010632 5 1 -0.000000222 -0.000000463 -0.000000870 6 6 -0.000000781 -0.000005971 0.000001717 7 1 0.000000184 0.000003773 0.000002087 8 1 -0.000001522 0.000002436 -0.000001339 9 6 0.000000101 -0.000005298 0.000006177 10 1 -0.000000402 0.000002853 0.000001923 11 1 -0.000000488 0.000002088 -0.000001941 12 6 0.000002994 -0.000007605 -0.000006208 13 1 0.000000187 0.000002512 0.000004704 14 6 0.000001435 0.000003216 0.000012836 15 1 0.000000402 -0.000001352 0.000000343 16 1 -0.000000498 0.000000665 -0.000001090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012836 RMS 0.000003823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000005692 RMS 0.000002113 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -5.62D-08 DEPred=-4.50D-08 R= 1.25D+00 Trust test= 1.25D+00 RLast= 5.00D-03 DXMaxT set to 3.37D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00256 0.00325 0.00644 0.01702 0.01721 Eigenvalues --- 0.03128 0.03195 0.03202 0.03240 0.03977 Eigenvalues --- 0.04290 0.05054 0.05396 0.09449 0.09543 Eigenvalues --- 0.12597 0.13024 0.14649 0.15996 0.16000 Eigenvalues --- 0.16005 0.16011 0.16094 0.21347 0.21971 Eigenvalues --- 0.21977 0.22210 0.28146 0.31069 0.31475 Eigenvalues --- 0.35063 0.35215 0.35511 0.35603 0.36389 Eigenvalues --- 0.36640 0.36664 0.36760 0.36796 0.37845 Eigenvalues --- 0.62867 0.68723 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: 0.97316 0.06439 -0.06118 0.02183 0.00180 Iteration 1 RMS(Cart)= 0.00013332 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 (DIIS) (GDIIS) (Total) R1 2.05732 0.00000 0.00000 0.00000 0.00000 2.05733 R2 2.05405 0.00000 0.00000 0.00000 0.00000 2.05406 R3 2.52015 0.00000 0.00000 -0.00001 -0.00001 2.52014 R4 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R5 2.84288 0.00000 0.00001 -0.00001 0.00000 2.84288 R6 2.08115 0.00000 0.00000 0.00001 0.00001 2.08115 R7 2.07321 0.00000 0.00000 0.00000 0.00000 2.07322 R8 2.92932 -0.00001 0.00000 -0.00001 -0.00002 2.92930 R9 2.07900 0.00000 0.00000 0.00001 0.00001 2.07900 R10 2.07292 0.00000 0.00000 0.00000 0.00000 2.07292 R11 2.84385 0.00000 0.00001 -0.00001 0.00000 2.84385 R12 2.06414 0.00000 0.00000 0.00001 0.00001 2.06414 R13 2.52056 -0.00001 0.00000 -0.00001 -0.00001 2.52055 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 2.03199 0.00000 0.00000 -0.00001 -0.00001 2.03197 A2 2.12464 0.00000 0.00000 -0.00001 -0.00001 2.12463 A3 2.12656 0.00000 0.00000 0.00002 0.00002 2.12658 A4 2.08075 0.00000 0.00001 0.00001 0.00001 2.08076 A5 2.18050 0.00000 0.00000 0.00000 0.00000 2.18050 A6 2.02186 0.00000 0.00000 -0.00001 -0.00001 2.02185 A7 1.91113 0.00000 0.00000 0.00003 0.00004 1.91117 A8 1.91405 0.00000 0.00000 0.00000 0.00000 1.91405 A9 1.98034 0.00000 -0.00001 -0.00001 -0.00002 1.98032 A10 1.85943 0.00000 0.00001 -0.00002 -0.00001 1.85942 A11 1.89007 0.00000 0.00001 -0.00001 0.00000 1.89007 A12 1.90481 0.00000 -0.00001 0.00000 0.00000 1.90480 A13 1.88195 0.00000 -0.00001 0.00000 -0.00001 1.88194 A14 1.91002 0.00000 0.00000 0.00000 0.00000 1.91002 A15 1.98058 0.00000 -0.00001 -0.00001 -0.00002 1.98057 A16 1.86620 0.00000 0.00001 -0.00002 -0.00001 1.86619 A17 1.90267 0.00000 -0.00001 0.00001 0.00000 1.90267 A18 1.91862 0.00000 0.00001 0.00002 0.00003 1.91865 A19 2.01736 0.00000 0.00000 -0.00002 -0.00002 2.01734 A20 2.18999 0.00000 -0.00001 0.00002 0.00002 2.19001 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 3.13472 0.00000 0.00000 0.00004 0.00004 3.13477 D2 0.00714 0.00000 0.00000 -0.00002 -0.00002 0.00712 D3 -0.01065 0.00000 0.00000 -0.00001 -0.00001 -0.01066 D4 -3.13823 0.00000 -0.00001 -0.00007 -0.00008 -3.13831 D5 -2.03790 0.00000 0.00000 0.00016 0.00016 -2.03773 D6 -0.00343 0.00000 0.00002 0.00016 0.00017 -0.00326 D7 2.13148 0.00000 0.00000 0.00016 0.00016 2.13164 D8 1.11729 0.00000 0.00000 0.00010 0.00010 1.11739 D9 -3.13143 0.00000 0.00001 0.00010 0.00011 -3.13132 D10 -0.99652 0.00000 -0.00001 0.00010 0.00009 -0.99643 D11 -3.01648 0.00000 0.00011 0.00002 0.00013 -3.01635 D12 -0.99256 0.00000 0.00012 0.00000 0.00012 -0.99245 D13 1.15743 0.00000 0.00013 0.00001 0.00014 1.15757 D14 1.14112 0.00000 0.00010 0.00000 0.00010 1.14122 D15 -3.11816 0.00000 0.00012 -0.00003 0.00009 -3.11807 D16 -0.96817 0.00000 0.00013 -0.00001 0.00011 -0.96805 D17 -0.87645 0.00000 0.00009 0.00002 0.00012 -0.87633 D18 1.14746 0.00000 0.00011 0.00000 0.00010 1.14757 D19 -2.98573 0.00000 0.00012 0.00001 0.00013 -2.98560 D20 1.05171 0.00000 -0.00001 0.00009 0.00008 1.05179 D21 -2.08454 0.00000 -0.00001 0.00005 0.00004 -2.08450 D22 -1.04586 0.00000 0.00001 0.00008 0.00010 -1.04576 D23 2.10108 0.00000 0.00001 0.00005 0.00005 2.10113 D24 -3.08621 0.00000 0.00000 0.00009 0.00009 -3.08612 D25 0.06073 0.00000 -0.00001 0.00005 0.00005 0.06077 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 -0.00004 -0.00005 -3.13890 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000535 0.001800 YES RMS Displacement 0.000133 0.001200 YES Predicted change in Energy=-1.502524D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0887 -DE/DX = 0.0 ! ! R2 R(1,3) 1.087 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3336 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0904 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5044 -DE/DX = 0.0 ! ! R6 R(6,7) 1.1013 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0971 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5501 -DE/DX = 0.0 ! ! R9 R(9,10) 1.1002 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0969 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5049 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0923 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3338 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0869 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0883 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.4242 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.7327 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8427 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.218 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.9334 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.8442 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.4999 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.6667 -DE/DX = 0.0 ! ! A9 A(4,6,9) 113.465 -DE/DX = 0.0 ! ! A10 A(7,6,8) 106.5377 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.2932 -DE/DX = 0.0 ! ! A12 A(8,6,9) 109.1374 -DE/DX = 0.0 ! ! A13 A(6,9,10) 107.8275 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.436 -DE/DX = 0.0 ! ! A15 A(6,9,12) 113.4789 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.9254 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.0151 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.9287 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.5864 -DE/DX = 0.0 ! ! A20 A(9,12,14) 125.4772 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.9358 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.862 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.6046 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.5327 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 179.6065 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.4093 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.6103 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -179.8075 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -116.7628 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -0.1965 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 122.1251 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) 64.0157 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) -179.418 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -57.0964 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) -172.8313 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -56.8697 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 66.3157 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 65.3812 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -178.6572 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -55.4719 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -50.2167 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 65.7449 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -171.0698 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 60.2588 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -119.4351 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -59.9232 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 120.3828 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -176.8268 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 3.4793 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -179.839 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) -0.1583 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 0.4764 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -179.8428 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.590812 -0.676086 -0.166872 2 1 0 3.190030 0.076532 -0.676524 3 1 0 3.030082 -1.666501 -0.079704 4 6 0 1.384352 -0.395501 0.327323 5 1 0 0.816651 -1.182528 0.824584 6 6 0 0.709523 0.946371 0.242674 7 1 0 0.562347 1.348502 1.257307 8 1 0 1.361698 1.655158 -0.282599 9 6 0 -0.667755 0.900954 -0.467216 10 1 0 -1.015954 1.936897 -0.593421 11 1 0 -0.546333 0.480103 -1.472911 12 6 0 -1.708339 0.122995 0.292187 13 1 0 -1.942462 0.498464 1.290844 14 6 0 -2.340958 -0.963384 -0.153522 15 1 0 -3.086720 -1.479339 0.445605 16 1 0 -2.139586 -1.376068 -1.140186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088689 0.000000 3 H 1.086959 1.849309 0.000000 4 C 1.333605 2.119198 2.118854 0.000000 5 H 2.094544 3.077578 2.439517 1.090396 0.000000 6 C 2.517805 2.784683 3.509419 1.504387 2.209594 7 H 3.200298 3.501760 4.119170 2.140586 2.580317 8 H 2.637957 2.447455 3.722646 2.139561 3.094413 9 C 3.632564 3.950442 4.518406 2.554062 2.865852 10 H 4.474190 4.599800 5.442314 3.471212 3.885870 11 H 3.589455 3.841551 4.397690 2.781199 3.146515 12 C 4.396813 4.993454 5.078704 3.136050 2.891956 13 H 4.904597 5.512807 5.593895 3.577042 3.264328 14 C 4.940148 5.652149 5.417369 3.798899 3.312885 15 H 5.766689 6.563345 6.142169 4.602084 3.932941 16 H 4.879956 5.543450 5.285304 3.941221 3.554872 6 7 8 9 10 6 C 0.000000 7 H 1.101295 0.000000 8 H 1.097098 1.761905 0.000000 9 C 1.550130 2.165048 2.172921 0.000000 10 H 2.158116 2.502486 2.414376 1.100158 0.000000 11 H 2.176652 3.072032 2.537357 1.096942 1.765303 12 C 2.554693 2.754876 3.478941 1.504902 2.133996 13 H 2.886573 2.645328 3.838116 2.208540 2.545183 14 C 3.620713 3.970445 4.536858 2.524632 3.218815 15 H 4.509624 4.687348 5.490334 3.514317 4.127749 16 H 3.927269 4.524565 4.709859 2.793564 3.540796 11 12 13 14 15 11 H 0.000000 12 C 2.143212 0.000000 13 H 3.096426 1.092293 0.000000 14 C 2.654264 1.333822 2.093320 0.000000 15 H 3.738139 2.119184 2.436280 1.086887 0.000000 16 H 2.468710 2.117747 3.076139 1.088285 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 0.184628 2 1 0 -3.185804 0.069205 0.694042 3 1 0 -3.022187 -1.675957 0.104479 4 6 0 -1.383767 -0.400385 -0.317465 5 1 0 -0.815664 -1.187482 -0.814156 6 6 0 -0.713825 0.944523 -0.242760 7 1 0 -0.573787 1.342481 -1.260045 8 1 0 -1.365937 1.653179 0.282768 9 6 0 0.667475 0.907867 0.459784 10 1 0 1.012236 1.945756 0.579255 11 1 0 0.553215 0.491250 1.468077 12 6 0 1.706984 0.130479 -0.301674 13 1 0 1.934161 0.502194 -1.303334 14 6 0 2.346338 -0.951295 0.145621 15 1 0 3.090866 -1.467099 -0.455170 16 1 0 2.151994 -1.360151 1.135283 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1057649 1.8562652 1.6103311 ********************************************************************** 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 0.61595 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 0.367732 0.366551 0.685401 -0.045464 -0.034875 2 H 0.367732 0.577877 -0.044167 -0.034917 0.005910 -0.012368 3 H 0.366551 -0.044167 0.569431 -0.026045 -0.007781 0.005046 4 C 0.685401 -0.034917 -0.026045 4.771146 0.366789 0.395991 5 H -0.045464 0.005910 -0.007781 0.366789 0.593643 -0.058080 6 C -0.034875 -0.012368 0.005046 0.395991 -0.058080 5.066794 7 H 0.000224 0.000193 -0.000217 -0.036259 -0.001114 0.365010 8 H -0.006152 0.007215 0.000048 -0.039719 0.005396 0.363186 9 C -0.000981 0.000134 -0.000119 -0.046181 -0.003506 0.344350 10 H -0.000035 -0.000015 0.000003 0.005399 0.000061 -0.037634 11 H 0.001506 0.000049 -0.000046 -0.002275 0.000036 -0.036372 12 C 0.000197 0.000009 0.000002 -0.003544 0.008092 -0.046794 13 H -0.000007 0.000000 0.000000 -0.000439 0.000132 -0.001344 14 C 0.000122 -0.000001 0.000002 0.000576 0.002269 -0.001487 15 H 0.000001 0.000000 0.000000 -0.000029 0.000036 -0.000124 16 H -0.000009 0.000000 0.000000 0.000022 0.000054 0.000224 7 8 9 10 11 12 1 C 0.000224 -0.006152 -0.000981 -0.000035 0.001506 0.000197 2 H 0.000193 0.007215 0.000134 -0.000015 0.000049 0.000009 3 H -0.000217 0.000048 -0.000119 0.000003 -0.000046 0.000002 4 C -0.036259 -0.039719 -0.046181 0.005399 -0.002275 -0.003544 5 H -0.001114 0.005396 -0.003506 0.000061 0.000036 0.008092 6 C 0.365010 0.363186 0.344350 -0.037634 -0.036372 -0.046794 7 H 0.606817 -0.034637 -0.045820 -0.002237 0.005776 -0.005499 8 H -0.034637 0.596557 -0.029086 -0.003733 -0.002256 0.004308 9 C -0.045820 -0.029086 5.052026 0.359605 0.365763 0.402617 10 H -0.002237 -0.003733 0.359605 0.604318 -0.033752 -0.034318 11 H 0.005776 -0.002256 0.365763 -0.033752 0.589717 -0.039244 12 C -0.005499 0.004308 0.402617 -0.034318 -0.039244 4.767295 13 H 0.004442 -0.000071 -0.058211 -0.002071 0.005396 0.366366 14 C 0.000216 -0.000091 -0.035079 0.000964 -0.006400 0.684269 15 H 0.000004 0.000003 0.005031 -0.000211 0.000060 -0.024837 16 H 0.000022 -0.000008 -0.012320 0.000149 0.006851 -0.034785 13 14 15 16 1 C -0.000007 0.000122 0.000001 -0.000009 2 H 0.000000 -0.000001 0.000000 0.000000 3 H 0.000000 0.000002 0.000000 0.000000 4 C -0.000439 0.000576 -0.000029 0.000022 5 H 0.000132 0.002269 0.000036 0.000054 6 C -0.001344 -0.001487 -0.000124 0.000224 7 H 0.004442 0.000216 0.000004 0.000022 8 H -0.000071 -0.000091 0.000003 -0.000008 9 C -0.058211 -0.035079 0.005031 -0.012320 10 H -0.002071 0.000964 -0.000211 0.000149 11 H 0.005396 -0.006400 0.000060 0.006851 12 C 0.366366 0.684269 -0.024837 -0.034785 13 H 0.612346 -0.047392 -0.008274 0.006123 14 C -0.047392 5.007558 0.364646 0.369255 15 H -0.008274 0.364646 0.568992 -0.043572 16 H 0.006123 0.369255 -0.043572 0.570651 Mulliken atomic charges: 1 1 C -0.343382 2 H 0.132350 3 H 0.137291 4 C -0.035918 5 H 0.133529 6 C -0.311522 7 H 0.143079 8 H 0.139040 9 C -0.298223 10 H 0.143505 11 H 0.145189 12 C -0.044134 13 H 0.123005 14 C -0.339426 15 H 0.138275 16 H 0.137343 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.073742 4 C 0.097611 6 C -0.029403 9 C -0.009529 12 C 0.078871 14 C -0.063808 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 790.1881 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= -4.3093 XXZ= 0.8177 XZZ= 3.4670 YZZ= 0.6888 YYZ= -0.0976 XYZ= -1.6188 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -787.0823 YYYY= -212.0990 ZZZZ= -92.1656 XXXY= -9.6280 XXXZ= -24.4500 YYYX= 3.9226 YYYZ= 1.4200 ZZZX= -1.1601 ZZZY= -2.1085 XXYY= -153.7126 XXZZ= -148.1177 YYZZ= -51.0896 XXYZ= 1.7947 YYXZ= 0.5420 ZZXY= -3.0970 N-N= 2.156792895413D+02 E-N=-9.733603179133D+02 KE= 2.322205843263D+02 1\1\GINC-CX1-30-8-1\FOpt\RB3LYP\6-31G(d)\C6H10\SCAN-USER-1\26-Oct-2012 \0\\# opt rb3lyp/6-31g(d) geom=connectivity\\gauche optimisation DFT\\ 0,1\C,2.5908115747,-0.6760861018,-0.1668717919\H,3.1900304285,0.076532 3737,-0.6765235256\H,3.0300818389,-1.6665013611,-0.0797039714\C,1.3843 515864,-0.3955006605,0.3273232848\H,0.8166511288,-1.1825278797,0.82458 41426\C,0.7095228936,0.9463710044,0.2426738341\H,0.5623474125,1.348502 3861,1.2573066925\H,1.3616976127,1.6551584707,-0.2825993254\C,-0.66775 51447,0.9009543243,-0.4672163187\H,-1.0159536148,1.9368967664,-0.59342 12203\H,-0.5463330266,0.480103197,-1.4729114466\C,-1.7083389189,0.1229 947321,0.2921874551\H,-1.9424617786,0.49846428,1.2908435278\C,-2.34095 76288,-0.9633835448,-0.1535222925\H,-3.0867196218,-1.4793386688,0.4456 046264\H,-2.1395855219,-1.3760676081,-1.1401856011\\Version=EM64L-G09R evC.01\State=1-A\HF=-234.6113293\RMSD=5.322e-09\RMSF=3.823e-06\Dipole= -0.0602328,0.1406259,0.0293294\Quadrupole=-0.8246619,0.879945,-0.05528 32,0.4894066,-1.2003521,0.0287984\PG=C01 [X(C6H10)]\\@ ASKING FOR EFFICIENCY AND ADAPTABILITY IN THE SAME PROGRAM IS LIKE ASKING FOR A BEAUTIFUL AND MODEST WIFE ... WE'LL PROBABLY HAVE TO SETTLE FOR ONE OR THE OTHER. -- THE PSYCHOLOGY OF COMPUTER PROGRAMMING GERALD M. WEINBERG Job cpu time: 0 days 0 hours 6 minutes 50.9 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 26 13:43:10 2012.