Entering Gaussian System, Link 0=/Applications/gaussian09/g09/g09 Initial command: /Applications/gaussian09/g09/l1.exe "/Users/pg1910/Desktop/Y3CP/15_Hexadiene anti/Gau-3884.inp" -scrdir="/Users/pg1910/Desktop/Y3CP/15_Hexadiene anti/" Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = /Applications/gaussian09/g09/l1.exe PID= 3908. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64M-G09RevD.01 24-Apr-2013 10-Feb-2014 ****************************************** %chk=15_hexadiene_OPDFT3.chk -------------------------------------- # opt b3lyp/6-31g(d) geom=connectivity -------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- 15_hexadiene_OPDFT3 ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.8842 0.44284 0.18107 C 3.00847 -0.20265 -0.15085 H 1.88986 1.53343 0.22949 H 3.04778 -1.28804 -0.21199 H 3.93209 0.32492 -0.36991 C 0.56358 -0.21479 0.49062 H 0.67568 -1.30724 0.46327 H 0.24535 0.04537 1.51122 C -0.56358 0.21479 -0.49062 H -0.67568 1.30724 -0.46327 H -0.24535 -0.04537 -1.51122 C -1.8842 -0.44285 -0.18107 C -3.00847 0.20265 0.15085 H -1.88986 -1.53343 -0.22949 H -3.93209 -0.32492 0.36991 H -3.04778 1.28804 0.21199 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3382 estimate D2E/DX2 ! ! R2 R(1,3) 1.0917 estimate D2E/DX2 ! ! R3 R(1,6) 1.5074 estimate D2E/DX2 ! ! R4 R(2,4) 1.0878 estimate D2E/DX2 ! ! R5 R(2,5) 1.086 estimate D2E/DX2 ! ! R6 R(6,7) 1.0985 estimate D2E/DX2 ! ! R7 R(6,8) 1.1003 estimate D2E/DX2 ! ! R8 R(6,9) 1.5549 estimate D2E/DX2 ! ! R9 R(9,10) 1.0985 estimate D2E/DX2 ! ! R10 R(9,11) 1.1003 estimate D2E/DX2 ! ! R11 R(9,12) 1.5074 estimate D2E/DX2 ! ! R12 R(12,13) 1.3382 estimate D2E/DX2 ! ! R13 R(12,14) 1.0917 estimate D2E/DX2 ! ! R14 R(13,15) 1.086 estimate D2E/DX2 ! ! R15 R(13,16) 1.0878 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.2429 estimate D2E/DX2 ! ! A2 A(2,1,6) 125.2062 estimate D2E/DX2 ! ! A3 A(3,1,6) 115.5476 estimate D2E/DX2 ! ! A4 A(1,2,4) 121.7071 estimate D2E/DX2 ! ! A5 A(1,2,5) 122.0208 estimate D2E/DX2 ! ! A6 A(4,2,5) 116.2716 estimate D2E/DX2 ! ! A7 A(1,6,7) 109.8359 estimate D2E/DX2 ! ! A8 A(1,6,8) 109.9203 estimate D2E/DX2 ! ! A9 A(1,6,9) 112.6404 estimate D2E/DX2 ! ! A10 A(7,6,8) 106.7234 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4508 estimate D2E/DX2 ! ! A12 A(8,6,9) 108.0824 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4507 estimate D2E/DX2 ! ! A14 A(6,9,11) 108.0824 estimate D2E/DX2 ! ! A15 A(6,9,12) 112.6404 estimate D2E/DX2 ! ! A16 A(10,9,11) 106.7234 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.8359 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.9203 estimate D2E/DX2 ! ! A19 A(9,12,13) 125.2061 estimate D2E/DX2 ! ! A20 A(9,12,14) 115.5476 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.243 estimate D2E/DX2 ! ! A22 A(12,13,15) 122.0208 estimate D2E/DX2 ! ! A23 A(12,13,16) 121.7072 estimate D2E/DX2 ! ! A24 A(15,13,16) 116.2716 estimate D2E/DX2 ! ! D1 D(3,1,2,4) -179.9487 estimate D2E/DX2 ! ! D2 D(3,1,2,5) 0.311 estimate D2E/DX2 ! ! D3 D(6,1,2,4) -0.6443 estimate D2E/DX2 ! ! D4 D(6,1,2,5) 179.6154 estimate D2E/DX2 ! ! D5 D(2,1,6,7) 3.4335 estimate D2E/DX2 ! ! D6 D(2,1,6,8) 120.5689 estimate D2E/DX2 ! ! D7 D(2,1,6,9) -118.8436 estimate D2E/DX2 ! ! D8 D(3,1,6,7) -177.2392 estimate D2E/DX2 ! ! D9 D(3,1,6,8) -60.1037 estimate D2E/DX2 ! ! D10 D(3,1,6,9) 60.4837 estimate D2E/DX2 ! ! D11 D(1,6,9,10) -57.5063 estimate D2E/DX2 ! ! D12 D(1,6,9,11) 58.3638 estimate D2E/DX2 ! ! D13 D(1,6,9,12) 180.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 180.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) -64.13 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 57.5062 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 64.13 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 180.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -58.3638 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 118.8436 estimate D2E/DX2 ! ! D21 D(6,9,12,14) -60.4837 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -3.4334 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 177.2393 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -120.5689 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 60.1038 estimate D2E/DX2 ! ! D26 D(9,12,13,15) -179.6154 estimate D2E/DX2 ! ! D27 D(9,12,13,16) 0.6443 estimate D2E/DX2 ! ! D28 D(14,12,13,15) -0.311 estimate D2E/DX2 ! ! D29 D(14,12,13,16) 179.9487 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 1.884195 0.442844 0.181071 2 6 0 3.008467 -0.202645 -0.150850 3 1 0 1.889858 1.533432 0.229494 4 1 0 3.047783 -1.288037 -0.211990 5 1 0 3.932086 0.324916 -0.369905 6 6 0 0.563575 -0.214785 0.490620 7 1 0 0.675683 -1.307239 0.463267 8 1 0 0.245353 0.045367 1.511218 9 6 0 -0.563575 0.214785 -0.490620 10 1 0 -0.675683 1.307239 -0.463266 11 1 0 -0.245353 -0.045367 -1.511218 12 6 0 -1.884195 -0.442845 -0.181071 13 6 0 -3.008467 0.202645 0.150850 14 1 0 -1.889858 -1.533432 -0.229493 15 1 0 -3.932086 -0.324916 0.369905 16 1 0 -3.047783 1.288037 0.211989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338213 0.000000 3 H 1.091677 2.099979 0.000000 4 H 2.122353 1.087823 3.081621 0.000000 5 H 2.123991 1.085992 2.447547 1.846225 0.000000 6 C 1.507426 2.527672 2.209859 2.795858 3.518330 7 H 2.145443 2.653139 3.098110 2.466414 3.736612 8 H 2.147809 3.234004 2.561552 3.549792 4.148346 9 C 2.548481 3.612364 2.876930 3.921481 4.498630 10 H 2.777647 3.993785 2.667036 4.545635 4.712240 11 H 2.763542 3.530252 3.175187 3.751928 4.346343 12 C 3.887976 4.898648 4.279919 5.003970 5.869773 13 C 4.898648 6.038110 5.076492 6.247556 6.961136 14 H 4.279919 5.076492 4.889026 4.943766 6.112954 15 H 5.869773 6.961136 6.112954 7.069991 7.925579 16 H 5.003970 6.247555 4.943766 6.631127 7.069991 6 7 8 9 10 6 C 0.000000 7 H 1.098532 0.000000 8 H 1.100257 1.764349 0.000000 9 C 1.554937 2.182251 2.165738 0.000000 10 H 2.182250 3.085474 2.517780 1.098532 0.000000 11 H 2.165738 2.517781 3.063355 1.100257 1.764350 12 C 2.548482 2.777647 2.763543 1.507427 2.145444 13 C 3.612364 3.993785 3.530252 2.527672 2.653139 14 H 2.876930 2.667036 3.175186 2.209859 3.098110 15 H 4.498630 4.712240 4.346343 3.518330 3.736611 16 H 3.921481 4.545635 3.751929 2.795857 2.466414 11 12 13 14 15 11 H 0.000000 12 C 2.147809 0.000000 13 C 3.234004 1.338214 0.000000 14 H 2.561553 1.091676 2.099979 0.000000 15 H 4.148346 2.123991 1.085992 2.447547 0.000000 16 H 3.549792 2.122354 1.087823 3.081620 1.846225 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.884195 0.442844 0.181071 2 6 0 3.008467 -0.202645 -0.150850 3 1 0 1.889858 1.533432 0.229494 4 1 0 3.047783 -1.288037 -0.211990 5 1 0 3.932086 0.324916 -0.369905 6 6 0 0.563575 -0.214785 0.490620 7 1 0 0.675683 -1.307239 0.463267 8 1 0 0.245353 0.045367 1.511218 9 6 0 -0.563575 0.214785 -0.490620 10 1 0 -0.675683 1.307239 -0.463267 11 1 0 -0.245353 -0.045367 -1.511218 12 6 0 -1.884195 -0.442844 -0.181071 13 6 0 -3.008467 0.202645 0.150850 14 1 0 -1.889858 -1.533432 -0.229494 15 1 0 -3.932086 -0.324916 0.369905 16 1 0 -3.047783 1.288037 0.211990 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2251475 1.3271538 1.3067918 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.9902526403 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.48D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611612778 A.U. after 13 cycles NFock= 13 Conv=0.24D-08 -V/T= 2.0105 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18819 -10.18815 -10.18794 -10.18780 -10.17683 Alpha occ. eigenvalues -- -10.17683 -0.80701 -0.76673 -0.70809 -0.63036 Alpha occ. eigenvalues -- -0.55593 -0.54789 -0.47407 -0.45750 -0.43845 Alpha occ. eigenvalues -- -0.40092 -0.39962 -0.37897 -0.35098 -0.33853 Alpha occ. eigenvalues -- -0.32928 -0.25849 -0.24597 Alpha virt. eigenvalues -- 0.01870 0.02620 0.10999 0.11406 0.12827 Alpha virt. eigenvalues -- 0.14721 0.15082 0.15820 0.18722 0.18732 Alpha virt. eigenvalues -- 0.19113 0.20540 0.24118 0.29590 0.31064 Alpha virt. eigenvalues -- 0.37421 0.37629 0.48824 0.51757 0.52989 Alpha virt. eigenvalues -- 0.53145 0.54798 0.57936 0.60454 0.60634 Alpha virt. eigenvalues -- 0.65021 0.66904 0.67674 0.68500 0.70151 Alpha virt. eigenvalues -- 0.74383 0.76168 0.79333 0.83459 0.84974 Alpha virt. eigenvalues -- 0.86753 0.87540 0.90126 0.90147 0.93160 Alpha virt. eigenvalues -- 0.93303 0.95865 0.96590 0.99246 1.10152 Alpha virt. eigenvalues -- 1.17099 1.18499 1.30286 1.30531 1.33419 Alpha virt. eigenvalues -- 1.37841 1.47306 1.48611 1.60994 1.61967 Alpha virt. eigenvalues -- 1.67731 1.71135 1.75218 1.85224 1.89992 Alpha virt. eigenvalues -- 1.91147 1.93777 1.98729 1.99722 2.01663 Alpha virt. eigenvalues -- 2.08449 2.13228 2.19743 2.22921 2.24909 Alpha virt. eigenvalues -- 2.34530 2.35537 2.41309 2.45725 2.51830 Alpha virt. eigenvalues -- 2.59286 2.61254 2.77845 2.78301 2.84675 Alpha virt. eigenvalues -- 2.93090 4.10173 4.12596 4.18448 4.32017 Alpha virt. eigenvalues -- 4.39340 4.51243 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.773545 0.682851 0.366998 -0.034895 -0.024711 0.387554 2 C 0.682851 5.008689 -0.047159 0.368722 0.365558 -0.032133 3 H 0.366998 -0.047159 0.609118 0.006009 -0.007941 -0.056765 4 H -0.034895 0.368722 0.006009 0.574186 -0.044016 -0.012163 5 H -0.024711 0.365558 -0.007941 -0.044016 0.567765 0.004814 6 C 0.387554 -0.032133 -0.056765 -0.012163 0.004814 5.055562 7 H -0.037696 -0.006688 0.005346 0.006960 0.000054 0.367642 8 H -0.032216 0.000787 -0.001892 0.000150 -0.000201 0.362922 9 C -0.040536 -0.001521 -0.002086 0.000182 -0.000100 0.350553 10 H -0.002022 0.000078 0.004009 0.000019 0.000005 -0.038214 11 H 0.000585 0.001612 -0.000168 0.000061 -0.000048 -0.043705 12 C 0.003851 -0.000044 0.000029 -0.000007 0.000002 -0.040536 13 C -0.000044 -0.000001 0.000000 0.000000 0.000000 -0.001521 14 H 0.000029 0.000000 0.000006 0.000000 0.000000 -0.002086 15 H 0.000002 0.000000 0.000000 0.000000 0.000000 -0.000100 16 H -0.000007 0.000000 0.000000 0.000000 0.000000 0.000182 7 8 9 10 11 12 1 C -0.037696 -0.032216 -0.040536 -0.002022 0.000585 0.003851 2 C -0.006688 0.000787 -0.001521 0.000078 0.001612 -0.000044 3 H 0.005346 -0.001892 -0.002086 0.004009 -0.000168 0.000029 4 H 0.006960 0.000150 0.000182 0.000019 0.000061 -0.000007 5 H 0.000054 -0.000201 -0.000100 0.000005 -0.000048 0.000002 6 C 0.367642 0.362922 0.350553 -0.038214 -0.043705 -0.040536 7 H 0.597375 -0.035437 -0.038214 0.005268 -0.004502 -0.002022 8 H -0.035437 0.595720 -0.043705 -0.004502 0.006195 0.000585 9 C -0.038214 -0.043705 5.055562 0.367642 0.362922 0.387554 10 H 0.005268 -0.004502 0.367642 0.597375 -0.035437 -0.037696 11 H -0.004502 0.006195 0.362922 -0.035437 0.595720 -0.032216 12 C -0.002022 0.000585 0.387554 -0.037696 -0.032216 4.773545 13 C 0.000078 0.001612 -0.032133 -0.006688 0.000787 0.682851 14 H 0.004009 -0.000168 -0.056765 0.005346 -0.001892 0.366998 15 H 0.000005 -0.000048 0.004814 0.000054 -0.000201 -0.024711 16 H 0.000019 0.000061 -0.012163 0.006960 0.000150 -0.034895 13 14 15 16 1 C -0.000044 0.000029 0.000002 -0.000007 2 C -0.000001 0.000000 0.000000 0.000000 3 H 0.000000 0.000006 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C -0.001521 -0.002086 -0.000100 0.000182 7 H 0.000078 0.004009 0.000005 0.000019 8 H 0.001612 -0.000168 -0.000048 0.000061 9 C -0.032133 -0.056765 0.004814 -0.012163 10 H -0.006688 0.005346 0.000054 0.006960 11 H 0.000787 -0.001892 -0.000201 0.000150 12 C 0.682851 0.366998 -0.024711 -0.034895 13 C 5.008689 -0.047159 0.365558 0.368722 14 H -0.047159 0.609118 -0.007941 0.006009 15 H 0.365558 -0.007941 0.567765 -0.044016 16 H 0.368722 0.006009 -0.044016 0.574186 Mulliken charges: 1 1 C -0.043289 2 C -0.340752 3 H 0.124498 4 H 0.134791 5 H 0.138820 6 C -0.302008 7 H 0.137803 8 H 0.150137 9 C -0.302008 10 H 0.137803 11 H 0.150137 12 C -0.043289 13 C -0.340752 14 H 0.124498 15 H 0.138820 16 H 0.134791 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.081209 2 C -0.067141 6 C -0.014068 9 C -0.014068 12 C 0.081209 13 C -0.067141 Electronic spatial extent (au): = 930.8167 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.3386 YY= -35.8018 ZZ= -40.5580 XY= 0.1275 XZ= -1.1610 YZ= 0.4541 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1058 YY= 2.4310 ZZ= -2.3252 XY= 0.1275 XZ= -1.1610 YZ= 0.4541 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1042.7126 YYYY= -100.5716 ZZZZ= -83.8394 XXXY= 7.6919 XXXZ= -27.7623 YYYX= -1.2421 YYYZ= 1.0151 ZZZX= 0.2989 ZZZY= 0.8962 XXYY= -188.1136 XXZZ= -217.1511 YYZZ= -33.4769 XXYZ= 0.3158 YYXZ= -0.4482 ZZXY= 0.0824 N-N= 2.109902526403D+02 E-N=-9.639086943238D+02 KE= 2.321745364336D+02 Symmetry AG KE= 1.176489874662D+02 Symmetry AU KE= 1.145255489674D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.002412049 -0.003619997 -0.000698662 2 6 -0.004766413 0.002670003 0.001315153 3 1 0.000505082 -0.000007212 -0.000153097 4 1 -0.000390542 -0.000437338 0.000081810 5 1 0.000271647 0.000710120 -0.000017562 6 6 -0.000995807 0.000758938 -0.001992777 7 1 0.000149275 0.000477718 0.000084982 8 1 0.000315878 -0.000009519 -0.000422597 9 6 0.000995807 -0.000758938 0.001992777 10 1 -0.000149275 -0.000477718 -0.000084982 11 1 -0.000315878 0.000009519 0.000422597 12 6 -0.002412049 0.003619997 0.000698662 13 6 0.004766413 -0.002670003 -0.001315153 14 1 -0.000505082 0.000007212 0.000153097 15 1 -0.000271647 -0.000710120 0.000017562 16 1 0.000390542 0.000437338 -0.000081810 ------------------------------------------------------------------- Cartesian Forces: Max 0.004766413 RMS 0.001558179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005865928 RMS 0.001164795 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 0.00668 0.00668 0.01599 0.01599 Eigenvalues --- 0.02906 0.02906 0.02906 0.02906 0.04042 Eigenvalues --- 0.04042 0.05407 0.05407 0.09325 0.09325 Eigenvalues --- 0.12837 0.12837 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21946 0.21946 Eigenvalues --- 0.22000 0.22000 0.27236 0.31611 0.31611 Eigenvalues --- 0.33654 0.33654 0.33845 0.33845 0.34620 Eigenvalues --- 0.34620 0.35065 0.35065 0.35280 0.35280 Eigenvalues --- 0.57607 0.57607 RFO step: Lambda=-2.08925246D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00751269 RMS(Int)= 0.00000545 Iteration 2 RMS(Cart)= 0.00000620 RMS(Int)= 0.00000136 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000136 ClnCor: largest displacement from symmetrization is 1.17D-08 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52886 -0.00587 0.00000 -0.01018 -0.01018 2.51868 R2 2.06297 -0.00001 0.00000 -0.00003 -0.00003 2.06294 R3 2.84862 -0.00212 0.00000 -0.00672 -0.00672 2.84190 R4 2.05569 0.00042 0.00000 0.00119 0.00119 2.05688 R5 2.05223 0.00058 0.00000 0.00165 0.00165 2.05387 R6 2.07592 -0.00046 0.00000 -0.00137 -0.00137 2.07456 R7 2.07918 -0.00049 0.00000 -0.00144 -0.00144 2.07774 R8 2.93841 -0.00311 0.00000 -0.01141 -0.01141 2.92699 R9 2.07592 -0.00046 0.00000 -0.00137 -0.00137 2.07456 R10 2.07918 -0.00049 0.00000 -0.00144 -0.00144 2.07774 R11 2.84862 -0.00212 0.00000 -0.00672 -0.00672 2.84190 R12 2.52886 -0.00587 0.00000 -0.01018 -0.01018 2.51868 R13 2.06297 -0.00001 0.00000 -0.00003 -0.00003 2.06294 R14 2.05223 0.00058 0.00000 0.00165 0.00165 2.05387 R15 2.05569 0.00042 0.00000 0.00119 0.00119 2.05688 A1 2.08118 -0.00052 0.00000 -0.00331 -0.00331 2.07787 A2 2.18526 -0.00005 0.00000 -0.00021 -0.00021 2.18505 A3 2.01669 0.00057 0.00000 0.00350 0.00350 2.02018 A4 2.12419 -0.00024 0.00000 -0.00148 -0.00148 2.12271 A5 2.12966 -0.00039 0.00000 -0.00242 -0.00242 2.12725 A6 2.02932 0.00062 0.00000 0.00390 0.00390 2.03322 A7 1.91700 -0.00005 0.00000 -0.00072 -0.00072 1.91627 A8 1.91847 -0.00008 0.00000 -0.00178 -0.00178 1.91670 A9 1.96595 -0.00023 0.00000 -0.00123 -0.00123 1.96471 A10 1.86267 -0.00002 0.00000 0.00061 0.00061 1.86328 A11 1.91028 0.00022 0.00000 0.00218 0.00218 1.91246 A12 1.88639 0.00017 0.00000 0.00108 0.00107 1.88747 A13 1.91028 0.00022 0.00000 0.00218 0.00218 1.91246 A14 1.88639 0.00017 0.00000 0.00108 0.00107 1.88747 A15 1.96595 -0.00023 0.00000 -0.00123 -0.00123 1.96471 A16 1.86267 -0.00002 0.00000 0.00061 0.00061 1.86328 A17 1.91700 -0.00005 0.00000 -0.00072 -0.00072 1.91627 A18 1.91847 -0.00008 0.00000 -0.00178 -0.00178 1.91670 A19 2.18526 -0.00005 0.00000 -0.00021 -0.00021 2.18505 A20 2.01669 0.00057 0.00000 0.00350 0.00350 2.02018 A21 2.08118 -0.00052 0.00000 -0.00331 -0.00331 2.07787 A22 2.12966 -0.00039 0.00000 -0.00242 -0.00242 2.12725 A23 2.12419 -0.00024 0.00000 -0.00148 -0.00148 2.12271 A24 2.02932 0.00062 0.00000 0.00390 0.00390 2.03322 D1 -3.14070 0.00002 0.00000 0.00112 0.00112 -3.13958 D2 0.00543 0.00003 0.00000 0.00151 0.00151 0.00693 D3 -0.01124 -0.00002 0.00000 -0.00107 -0.00107 -0.01232 D4 3.13488 0.00000 0.00000 -0.00069 -0.00068 3.13420 D5 0.05993 0.00010 0.00000 0.00438 0.00439 0.06431 D6 2.10432 0.00000 0.00000 0.00365 0.00365 2.10797 D7 -2.07421 0.00000 0.00000 0.00295 0.00295 -2.07126 D8 -3.09341 0.00007 0.00000 0.00222 0.00222 -3.09119 D9 -1.04901 -0.00004 0.00000 0.00148 0.00148 -1.04753 D10 1.05564 -0.00003 0.00000 0.00079 0.00079 1.05643 D11 -1.00367 -0.00005 0.00000 -0.00020 -0.00020 -1.00387 D12 1.01864 0.00013 0.00000 0.00228 0.00228 1.02092 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -1.11928 0.00018 0.00000 0.00248 0.00248 -1.11680 D16 1.00367 0.00005 0.00000 0.00020 0.00020 1.00387 D17 1.11928 -0.00018 0.00000 -0.00248 -0.00248 1.11680 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.01864 -0.00013 0.00000 -0.00228 -0.00228 -1.02092 D20 2.07421 0.00000 0.00000 -0.00295 -0.00295 2.07126 D21 -1.05564 0.00003 0.00000 -0.00079 -0.00079 -1.05643 D22 -0.05993 -0.00010 0.00000 -0.00438 -0.00439 -0.06431 D23 3.09341 -0.00007 0.00000 -0.00222 -0.00222 3.09119 D24 -2.10432 0.00000 0.00000 -0.00365 -0.00365 -2.10797 D25 1.04901 0.00004 0.00000 -0.00148 -0.00148 1.04753 D26 -3.13488 0.00000 0.00000 0.00069 0.00068 -3.13420 D27 0.01124 0.00002 0.00000 0.00107 0.00107 0.01232 D28 -0.00543 -0.00003 0.00000 -0.00151 -0.00151 -0.00693 D29 3.14070 -0.00002 0.00000 -0.00112 -0.00112 3.13958 Item Value Threshold Converged? Maximum Force 0.005866 0.000450 NO RMS Force 0.001165 0.000300 NO Maximum Displacement 0.025620 0.001800 NO RMS Displacement 0.007513 0.001200 NO Predicted change in Energy=-1.045377D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.878156 0.441457 0.181846 2 6 0 2.997179 -0.201657 -0.150748 3 1 0 1.887755 1.532021 0.229847 4 1 0 3.034226 -1.287690 -0.213094 5 1 0 3.920539 0.328336 -0.369341 6 6 0 0.560340 -0.214454 0.489694 7 1 0 0.673416 -1.306118 0.463941 8 1 0 0.242771 0.047403 1.509237 9 6 0 -0.560340 0.214453 -0.489694 10 1 0 -0.673416 1.306118 -0.463941 11 1 0 -0.242771 -0.047403 -1.509237 12 6 0 -1.878156 -0.441457 -0.181846 13 6 0 -2.997179 0.201657 0.150748 14 1 0 -1.887755 -1.532021 -0.229847 15 1 0 -3.920539 -0.328336 0.369341 16 1 0 -3.034226 1.287690 0.213094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332827 0.000000 3 H 1.091662 2.093159 0.000000 4 H 2.117173 1.088451 3.075932 0.000000 5 H 2.118474 1.086862 2.437231 1.849731 0.000000 6 C 1.503871 2.519626 2.209010 2.786729 3.510485 7 H 2.141260 2.645289 3.095877 2.456041 3.729559 8 H 2.142832 3.225577 2.558692 3.541344 4.139319 9 C 2.539440 3.597773 2.871740 3.905616 4.483941 10 H 2.770415 3.980546 2.663076 4.531817 4.697811 11 H 2.756279 3.516612 3.171456 3.735907 4.332862 12 C 3.875782 4.881328 4.271557 4.984835 5.852572 13 C 4.881328 6.015471 5.063468 6.223213 6.938398 14 H 4.271557 5.063468 4.884072 4.928070 6.100547 15 H 5.852572 6.938398 6.100547 7.044739 7.903125 16 H 4.984835 6.223213 4.928070 6.606082 7.044739 6 7 8 9 10 6 C 0.000000 7 H 1.097807 0.000000 8 H 1.099494 1.763552 0.000000 9 C 1.548897 2.178006 2.160698 0.000000 10 H 2.178006 3.081996 2.513403 1.097807 0.000000 11 H 2.160698 2.513403 3.058745 1.099494 1.763552 12 C 2.539440 2.770415 2.756279 1.503871 2.141260 13 C 3.597773 3.980546 3.516612 2.519626 2.645289 14 H 2.871740 2.663076 3.171456 2.209010 3.095877 15 H 4.483941 4.697811 4.332862 3.510485 3.729559 16 H 3.905616 4.531817 3.735907 2.786729 2.456041 11 12 13 14 15 11 H 0.000000 12 C 2.142832 0.000000 13 C 3.225577 1.332827 0.000000 14 H 2.558692 1.091662 2.093159 0.000000 15 H 4.139319 2.118474 1.086862 2.437231 0.000000 16 H 3.541344 2.117173 1.088451 3.075932 1.849731 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.878156 0.441457 0.181846 2 6 0 2.997179 -0.201657 -0.150748 3 1 0 1.887755 1.532021 0.229847 4 1 0 3.034226 -1.287690 -0.213094 5 1 0 3.920539 0.328336 -0.369341 6 6 0 0.560340 -0.214453 0.489694 7 1 0 0.673416 -1.306118 0.463941 8 1 0 0.242771 0.047403 1.509237 9 6 0 -0.560340 0.214453 -0.489694 10 1 0 -0.673416 1.306118 -0.463941 11 1 0 -0.242771 -0.047403 -1.509237 12 6 0 -1.878156 -0.441457 -0.181846 13 6 0 -2.997179 0.201657 0.150748 14 1 0 -1.887755 -1.532021 -0.229847 15 1 0 -3.920539 -0.328336 0.369341 16 1 0 -3.034226 1.287690 0.213094 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2673860 1.3364864 1.3159341 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5609388043 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.43D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "15_hexadiene_OPDFT3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000158 0.000050 -0.000005 Ang= -0.02 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611706889 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000451904 -0.000005892 0.000267324 2 6 0.000742913 -0.000187422 -0.000223883 3 1 0.000023923 0.000114225 0.000030777 4 1 0.000060797 -0.000039378 0.000001156 5 1 0.000024700 -0.000037995 -0.000018176 6 6 -0.000434508 0.000469433 -0.000465296 7 1 0.000071552 -0.000038244 0.000104770 8 1 0.000003714 -0.000093785 0.000142330 9 6 0.000434508 -0.000469433 0.000465296 10 1 -0.000071552 0.000038244 -0.000104770 11 1 -0.000003714 0.000093785 -0.000142330 12 6 0.000451904 0.000005892 -0.000267324 13 6 -0.000742913 0.000187422 0.000223883 14 1 -0.000023923 -0.000114225 -0.000030777 15 1 -0.000024700 0.000037995 0.000018176 16 1 -0.000060797 0.000039378 -0.000001156 ------------------------------------------------------------------- Cartesian Forces: Max 0.000742913 RMS 0.000258793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000883319 RMS 0.000187954 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= -9.41D-05 DEPred=-1.05D-04 R= 9.00D-01 TightC=F SS= 1.41D+00 RLast= 2.63D-02 DXNew= 5.0454D-01 7.8851D-02 Trust test= 9.00D-01 RLast= 2.63D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00666 0.00668 0.01595 0.01596 Eigenvalues --- 0.02906 0.02906 0.02906 0.02907 0.04049 Eigenvalues --- 0.04054 0.05403 0.05437 0.09213 0.09320 Eigenvalues --- 0.12827 0.12830 0.15886 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16050 0.21905 0.21946 Eigenvalues --- 0.22000 0.22005 0.26611 0.31611 0.32180 Eigenvalues --- 0.33654 0.33727 0.33845 0.33877 0.34620 Eigenvalues --- 0.34639 0.35027 0.35065 0.35260 0.35280 Eigenvalues --- 0.57607 0.64615 RFO step: Lambda=-4.29707785D-06 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.09299. Iteration 1 RMS(Cart)= 0.00145960 RMS(Int)= 0.00000070 Iteration 2 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000032 ClnCor: largest displacement from symmetrization is 1.09D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51868 0.00088 0.00095 0.00023 0.00118 2.51985 R2 2.06294 0.00012 0.00000 0.00030 0.00031 2.06325 R3 2.84190 0.00028 0.00062 0.00003 0.00065 2.84256 R4 2.05688 0.00004 -0.00011 0.00024 0.00013 2.05700 R5 2.05387 0.00001 -0.00015 0.00021 0.00005 2.05393 R6 2.07456 0.00004 0.00013 -0.00005 0.00008 2.07464 R7 2.07774 0.00011 0.00013 0.00013 0.00026 2.07800 R8 2.92699 -0.00013 0.00106 -0.00176 -0.00070 2.92629 R9 2.07456 0.00004 0.00013 -0.00005 0.00008 2.07464 R10 2.07774 0.00011 0.00013 0.00013 0.00026 2.07800 R11 2.84190 0.00028 0.00062 0.00003 0.00065 2.84256 R12 2.51868 0.00088 0.00095 0.00023 0.00118 2.51985 R13 2.06294 0.00012 0.00000 0.00030 0.00031 2.06325 R14 2.05387 0.00001 -0.00015 0.00021 0.00005 2.05393 R15 2.05688 0.00004 -0.00011 0.00024 0.00013 2.05700 A1 2.07787 -0.00018 0.00031 -0.00114 -0.00083 2.07704 A2 2.18505 0.00032 0.00002 0.00129 0.00131 2.18636 A3 2.02018 -0.00014 -0.00033 -0.00016 -0.00048 2.01970 A4 2.12271 0.00005 0.00014 0.00009 0.00023 2.12294 A5 2.12725 0.00003 0.00022 -0.00014 0.00009 2.12734 A6 2.03322 -0.00007 -0.00036 0.00005 -0.00032 2.03290 A7 1.91627 -0.00015 0.00007 -0.00105 -0.00098 1.91529 A8 1.91670 -0.00008 0.00017 -0.00027 -0.00010 1.91659 A9 1.96471 0.00027 0.00011 0.00130 0.00141 1.96612 A10 1.86328 -0.00003 -0.00006 -0.00114 -0.00120 1.86208 A11 1.91246 0.00000 -0.00020 0.00050 0.00030 1.91276 A12 1.88747 -0.00002 -0.00010 0.00055 0.00045 1.88792 A13 1.91246 0.00000 -0.00020 0.00050 0.00030 1.91276 A14 1.88747 -0.00002 -0.00010 0.00055 0.00045 1.88792 A15 1.96471 0.00027 0.00011 0.00130 0.00141 1.96612 A16 1.86328 -0.00003 -0.00006 -0.00114 -0.00120 1.86208 A17 1.91627 -0.00015 0.00007 -0.00105 -0.00098 1.91529 A18 1.91670 -0.00008 0.00017 -0.00027 -0.00010 1.91659 A19 2.18505 0.00032 0.00002 0.00129 0.00131 2.18636 A20 2.02018 -0.00014 -0.00033 -0.00016 -0.00048 2.01970 A21 2.07787 -0.00018 0.00031 -0.00114 -0.00083 2.07704 A22 2.12725 0.00003 0.00022 -0.00014 0.00009 2.12734 A23 2.12271 0.00005 0.00014 0.00009 0.00023 2.12294 A24 2.03322 -0.00007 -0.00036 0.00005 -0.00032 2.03290 D1 -3.13958 -0.00002 -0.00010 -0.00032 -0.00042 -3.14000 D2 0.00693 -0.00001 -0.00014 -0.00016 -0.00030 0.00663 D3 -0.01232 -0.00002 0.00010 -0.00071 -0.00061 -0.01293 D4 3.13420 -0.00001 0.00006 -0.00055 -0.00049 3.13371 D5 0.06431 0.00009 -0.00041 0.00247 0.00207 0.06638 D6 2.10797 -0.00008 -0.00034 0.00032 -0.00002 2.10795 D7 -2.07126 0.00001 -0.00027 0.00169 0.00141 -2.06984 D8 -3.09119 0.00009 -0.00021 0.00209 0.00188 -3.08931 D9 -1.04753 -0.00009 -0.00014 -0.00007 -0.00021 -1.04773 D10 1.05643 0.00001 -0.00007 0.00130 0.00123 1.05766 D11 -1.00387 -0.00001 0.00002 -0.00009 -0.00007 -1.00395 D12 1.02092 -0.00006 -0.00021 -0.00087 -0.00108 1.01984 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -1.11680 -0.00006 -0.00023 -0.00078 -0.00101 -1.11781 D16 1.00387 0.00001 -0.00002 0.00009 0.00007 1.00395 D17 1.11680 0.00006 0.00023 0.00078 0.00101 1.11781 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.02092 0.00006 0.00021 0.00087 0.00108 -1.01984 D20 2.07126 -0.00001 0.00027 -0.00169 -0.00141 2.06984 D21 -1.05643 -0.00001 0.00007 -0.00130 -0.00123 -1.05766 D22 -0.06431 -0.00009 0.00041 -0.00247 -0.00207 -0.06638 D23 3.09119 -0.00009 0.00021 -0.00209 -0.00188 3.08931 D24 -2.10797 0.00008 0.00034 -0.00032 0.00002 -2.10795 D25 1.04753 0.00009 0.00014 0.00007 0.00021 1.04773 D26 -3.13420 0.00001 -0.00006 0.00055 0.00049 -3.13371 D27 0.01232 0.00002 -0.00010 0.00071 0.00061 0.01293 D28 -0.00693 0.00001 0.00014 0.00016 0.00030 -0.00663 D29 3.13958 0.00002 0.00010 0.00032 0.00042 3.14000 Item Value Threshold Converged? Maximum Force 0.000883 0.000450 NO RMS Force 0.000188 0.000300 YES Maximum Displacement 0.004651 0.001800 NO RMS Displacement 0.001460 0.001200 NO Predicted change in Energy=-3.146243D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.879229 0.441036 0.182161 2 6 0 2.998983 -0.201811 -0.150982 3 1 0 1.889391 1.531732 0.230746 4 1 0 3.036687 -1.287861 -0.213822 5 1 0 3.922206 0.328553 -0.369399 6 6 0 0.560410 -0.213846 0.489587 7 1 0 0.673898 -1.305539 0.465060 8 1 0 0.243083 0.047834 1.509401 9 6 0 -0.560410 0.213846 -0.489587 10 1 0 -0.673898 1.305539 -0.465060 11 1 0 -0.243083 -0.047834 -1.509401 12 6 0 -1.879229 -0.441036 -0.182161 13 6 0 -2.998983 0.201811 0.150982 14 1 0 -1.889391 -1.531732 -0.230746 15 1 0 -3.922206 -0.328553 0.369399 16 1 0 -3.036687 1.287861 0.213822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333449 0.000000 3 H 1.091824 2.093342 0.000000 4 H 2.117923 1.088520 3.076367 0.000000 5 H 2.119110 1.086891 2.437242 1.849633 0.000000 6 C 1.504216 2.521332 2.209125 2.789308 3.511940 7 H 2.140883 2.646459 3.095550 2.458448 3.730694 8 H 2.143162 3.227100 2.558757 3.543698 4.140608 9 C 2.540610 3.599542 2.873539 3.907720 4.485693 10 H 2.772132 3.982563 2.665663 4.534014 4.699768 11 H 2.757641 3.518523 3.173419 3.738059 4.334848 12 C 3.877729 4.884174 4.273734 4.988421 5.855251 13 C 4.884174 6.019111 5.066681 6.227481 6.941881 14 H 4.273734 5.066681 4.886407 4.932140 6.103650 15 H 5.855251 6.941881 6.103650 7.048873 7.906478 16 H 4.988421 6.227481 4.932140 6.610832 7.048873 6 7 8 9 10 6 C 0.000000 7 H 1.097850 0.000000 8 H 1.099633 1.762914 0.000000 9 C 1.548528 2.177935 2.160813 0.000000 10 H 2.177935 3.082111 2.514194 1.097850 0.000000 11 H 2.160813 2.514194 3.059195 1.099633 1.762914 12 C 2.540610 2.772132 2.757641 1.504216 2.140883 13 C 3.599542 3.982563 3.518523 2.521332 2.646459 14 H 2.873539 2.665663 3.173419 2.209125 3.095550 15 H 4.485693 4.699768 4.334848 3.511940 3.730694 16 H 3.907720 4.534014 3.738059 2.789308 2.458448 11 12 13 14 15 11 H 0.000000 12 C 2.143162 0.000000 13 C 3.227100 1.333449 0.000000 14 H 2.558757 1.091824 2.093342 0.000000 15 H 4.140608 2.119110 1.086891 2.437242 0.000000 16 H 3.543698 2.117923 1.088520 3.076367 1.849633 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.879229 0.441036 0.182161 2 6 0 2.998983 -0.201811 -0.150982 3 1 0 1.889391 1.531732 0.230746 4 1 0 3.036687 -1.287861 -0.213822 5 1 0 3.922206 0.328553 -0.369399 6 6 0 0.560410 -0.213846 0.489587 7 1 0 0.673898 -1.305539 0.465060 8 1 0 0.243083 0.047834 1.509401 9 6 0 -0.560410 0.213846 -0.489587 10 1 0 -0.673898 1.305539 -0.465060 11 1 0 -0.243083 -0.047834 -1.509401 12 6 0 -1.879229 -0.441036 -0.182161 13 6 0 -2.998983 0.201811 0.150982 14 1 0 -1.889391 -1.531732 -0.230746 15 1 0 -3.922206 -0.328553 0.369399 16 1 0 -3.036687 1.287861 0.213822 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2728475 1.3349514 1.3145244 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4903221257 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.44D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "15_hexadiene_OPDFT3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000007 -0.000003 0.000022 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.611710466 A.U. after 7 cycles NFock= 7 Conv=0.97D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000069925 -0.000014463 0.000031900 2 6 0.000080500 -0.000019951 -0.000024433 3 1 0.000021412 0.000026060 0.000008071 4 1 0.000014729 0.000000415 -0.000007632 5 1 -0.000024107 -0.000009503 0.000021509 6 6 -0.000156812 0.000122604 -0.000179854 7 1 0.000010695 -0.000057980 0.000036178 8 1 0.000021863 -0.000018254 0.000044595 9 6 0.000156812 -0.000122604 0.000179854 10 1 -0.000010695 0.000057980 -0.000036178 11 1 -0.000021863 0.000018254 -0.000044595 12 6 0.000069925 0.000014463 -0.000031900 13 6 -0.000080500 0.000019951 0.000024433 14 1 -0.000021412 -0.000026060 -0.000008071 15 1 0.000024107 0.000009503 -0.000021509 16 1 -0.000014729 -0.000000415 0.000007632 ------------------------------------------------------------------- Cartesian Forces: Max 0.000179854 RMS 0.000063166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000137925 RMS 0.000030090 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.58D-06 DEPred=-3.15D-06 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 6.95D-03 DXNew= 5.0454D-01 2.0855D-02 Trust test= 1.14D+00 RLast= 6.95D-03 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00656 0.00668 0.01595 0.01599 Eigenvalues --- 0.02904 0.02906 0.02906 0.02932 0.04038 Eigenvalues --- 0.04083 0.05178 0.05398 0.08668 0.09336 Eigenvalues --- 0.12841 0.12911 0.15631 0.15995 0.15999 Eigenvalues --- 0.16000 0.16000 0.16055 0.20837 0.21945 Eigenvalues --- 0.22000 0.22054 0.26560 0.31611 0.32320 Eigenvalues --- 0.33572 0.33654 0.33845 0.33917 0.34566 Eigenvalues --- 0.34620 0.35057 0.35065 0.35280 0.35341 Eigenvalues --- 0.57607 0.63877 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.44169750D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.15955 -0.15955 Iteration 1 RMS(Cart)= 0.00041755 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000007 ClnCor: largest displacement from symmetrization is 2.72D-09 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51985 0.00008 0.00019 -0.00004 0.00015 2.52000 R2 2.06325 0.00003 0.00005 0.00006 0.00011 2.06336 R3 2.84256 0.00001 0.00010 -0.00007 0.00004 2.84259 R4 2.05700 0.00000 0.00002 -0.00001 0.00001 2.05701 R5 2.05393 -0.00003 0.00001 -0.00009 -0.00008 2.05384 R6 2.07464 0.00006 0.00001 0.00018 0.00019 2.07483 R7 2.07800 0.00003 0.00004 0.00007 0.00011 2.07812 R8 2.92629 -0.00014 -0.00011 -0.00059 -0.00070 2.92560 R9 2.07464 0.00006 0.00001 0.00018 0.00019 2.07483 R10 2.07800 0.00003 0.00004 0.00007 0.00011 2.07812 R11 2.84256 0.00001 0.00010 -0.00007 0.00004 2.84259 R12 2.51985 0.00008 0.00019 -0.00004 0.00015 2.52000 R13 2.06325 0.00003 0.00005 0.00006 0.00011 2.06336 R14 2.05393 -0.00003 0.00001 -0.00009 -0.00008 2.05384 R15 2.05700 0.00000 0.00002 -0.00001 0.00001 2.05701 A1 2.07704 -0.00004 -0.00013 -0.00019 -0.00032 2.07672 A2 2.18636 0.00004 0.00021 0.00008 0.00029 2.18664 A3 2.01970 0.00000 -0.00008 0.00012 0.00004 2.01974 A4 2.12294 0.00003 0.00004 0.00017 0.00021 2.12314 A5 2.12734 -0.00002 0.00001 -0.00018 -0.00017 2.12717 A6 2.03290 -0.00001 -0.00005 0.00001 -0.00004 2.03286 A7 1.91529 -0.00001 -0.00016 0.00008 -0.00007 1.91522 A8 1.91659 -0.00003 -0.00002 -0.00031 -0.00033 1.91626 A9 1.96612 0.00002 0.00022 0.00003 0.00026 1.96638 A10 1.86208 -0.00002 -0.00019 -0.00027 -0.00046 1.86163 A11 1.91276 0.00001 0.00005 0.00022 0.00026 1.91302 A12 1.88792 0.00002 0.00007 0.00023 0.00030 1.88822 A13 1.91276 0.00001 0.00005 0.00022 0.00026 1.91302 A14 1.88792 0.00002 0.00007 0.00023 0.00030 1.88822 A15 1.96612 0.00002 0.00022 0.00003 0.00026 1.96638 A16 1.86208 -0.00002 -0.00019 -0.00027 -0.00046 1.86163 A17 1.91529 -0.00001 -0.00016 0.00008 -0.00007 1.91522 A18 1.91659 -0.00003 -0.00002 -0.00031 -0.00033 1.91626 A19 2.18636 0.00004 0.00021 0.00008 0.00029 2.18664 A20 2.01970 0.00000 -0.00008 0.00012 0.00004 2.01974 A21 2.07704 -0.00004 -0.00013 -0.00019 -0.00032 2.07672 A22 2.12734 -0.00002 0.00001 -0.00018 -0.00017 2.12717 A23 2.12294 0.00003 0.00004 0.00017 0.00021 2.12314 A24 2.03290 -0.00001 -0.00005 0.00001 -0.00004 2.03286 D1 -3.14000 0.00000 -0.00007 -0.00004 -0.00011 -3.14011 D2 0.00663 0.00001 -0.00005 0.00017 0.00012 0.00676 D3 -0.01293 0.00001 -0.00010 0.00038 0.00028 -0.01264 D4 3.13371 0.00001 -0.00008 0.00059 0.00051 3.13422 D5 0.06638 0.00002 0.00033 0.00040 0.00073 0.06711 D6 2.10795 -0.00002 0.00000 -0.00005 -0.00006 2.10789 D7 -2.06984 0.00000 0.00023 0.00004 0.00027 -2.06958 D8 -3.08931 0.00003 0.00030 0.00081 0.00111 -3.08820 D9 -1.04773 -0.00002 -0.00003 0.00035 0.00032 -1.04742 D10 1.05766 0.00001 0.00020 0.00045 0.00065 1.05830 D11 -1.00395 0.00001 -0.00001 0.00028 0.00027 -1.00367 D12 1.01984 0.00001 -0.00017 0.00021 0.00004 1.01988 D13 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -1.11781 0.00000 -0.00016 -0.00007 -0.00023 -1.11804 D16 1.00395 -0.00001 0.00001 -0.00028 -0.00027 1.00367 D17 1.11781 0.00000 0.00016 0.00007 0.00023 1.11804 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.01984 -0.00001 0.00017 -0.00021 -0.00004 -1.01988 D20 2.06984 0.00000 -0.00023 -0.00004 -0.00027 2.06958 D21 -1.05766 -0.00001 -0.00020 -0.00045 -0.00065 -1.05830 D22 -0.06638 -0.00002 -0.00033 -0.00040 -0.00073 -0.06711 D23 3.08931 -0.00003 -0.00030 -0.00081 -0.00111 3.08820 D24 -2.10795 0.00002 0.00000 0.00005 0.00006 -2.10789 D25 1.04773 0.00002 0.00003 -0.00035 -0.00032 1.04742 D26 -3.13371 -0.00001 0.00008 -0.00059 -0.00051 -3.13422 D27 0.01293 -0.00001 0.00010 -0.00038 -0.00028 0.01264 D28 -0.00663 -0.00001 0.00005 -0.00017 -0.00012 -0.00676 D29 3.14000 0.00000 0.00007 0.00004 0.00011 3.14011 Item Value Threshold Converged? Maximum Force 0.000138 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.001096 0.001800 YES RMS Displacement 0.000418 0.001200 YES Predicted change in Energy=-2.058476D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3334 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.0918 -DE/DX = 0.0 ! ! R3 R(1,6) 1.5042 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0885 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0869 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0979 -DE/DX = 0.0001 ! ! R7 R(6,8) 1.0996 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5485 -DE/DX = -0.0001 ! ! R9 R(9,10) 1.0979 -DE/DX = 0.0001 ! ! R10 R(9,11) 1.0996 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5042 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3334 -DE/DX = 0.0001 ! ! R13 R(12,14) 1.0918 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0869 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0885 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.0057 -DE/DX = 0.0 ! ! A2 A(2,1,6) 125.2691 -DE/DX = 0.0 ! ! A3 A(3,1,6) 115.7204 -DE/DX = 0.0 ! ! A4 A(1,2,4) 121.6352 -DE/DX = 0.0 ! ! A5 A(1,2,5) 121.8875 -DE/DX = 0.0 ! ! A6 A(4,2,5) 116.4767 -DE/DX = 0.0 ! ! A7 A(1,6,7) 109.7383 -DE/DX = 0.0 ! ! A8 A(1,6,8) 109.8126 -DE/DX = 0.0 ! ! A9 A(1,6,9) 112.6506 -DE/DX = 0.0 ! ! A10 A(7,6,8) 106.6896 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.5931 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.1697 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.5931 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.1697 -DE/DX = 0.0 ! ! A15 A(6,9,12) 112.6506 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.6896 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.7383 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.8126 -DE/DX = 0.0 ! ! A19 A(9,12,13) 125.2691 -DE/DX = 0.0 ! ! A20 A(9,12,14) 115.7204 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.0057 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.8875 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.6352 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.4767 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) -179.909 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) 0.38 -DE/DX = 0.0 ! ! D3 D(6,1,2,4) -0.7406 -DE/DX = 0.0 ! ! D4 D(6,1,2,5) 179.5484 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) 3.8031 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) 120.7766 -DE/DX = 0.0 ! ! D7 D(2,1,6,9) -118.5934 -DE/DX = 0.0 ! ! D8 D(3,1,6,7) -177.0042 -DE/DX = 0.0 ! ! D9 D(3,1,6,8) -60.0308 -DE/DX = 0.0 ! ! D10 D(3,1,6,9) 60.5993 -DE/DX = 0.0 ! ! D11 D(1,6,9,10) -57.5219 -DE/DX = 0.0 ! ! D12 D(1,6,9,11) 58.4325 -DE/DX = 0.0 ! ! D13 D(1,6,9,12) -180.0 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 180.0 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -64.0456 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 57.5219 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 64.0456 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 180.0 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -58.4325 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 118.5934 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -60.5993 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -3.8031 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 177.0042 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -120.7766 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 60.0308 -DE/DX = 0.0 ! ! D26 D(9,12,13,15) -179.5484 -DE/DX = 0.0 ! ! D27 D(9,12,13,16) 0.7406 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) -0.38 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) 179.909 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.879229 0.441036 0.182161 2 6 0 2.998983 -0.201811 -0.150982 3 1 0 1.889391 1.531732 0.230746 4 1 0 3.036687 -1.287861 -0.213822 5 1 0 3.922206 0.328553 -0.369399 6 6 0 0.560410 -0.213846 0.489587 7 1 0 0.673898 -1.305539 0.465060 8 1 0 0.243083 0.047834 1.509401 9 6 0 -0.560410 0.213846 -0.489587 10 1 0 -0.673898 1.305539 -0.465060 11 1 0 -0.243083 -0.047834 -1.509401 12 6 0 -1.879229 -0.441036 -0.182161 13 6 0 -2.998983 0.201811 0.150982 14 1 0 -1.889391 -1.531732 -0.230746 15 1 0 -3.922206 -0.328553 0.369399 16 1 0 -3.036687 1.287861 0.213822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333449 0.000000 3 H 1.091824 2.093342 0.000000 4 H 2.117923 1.088520 3.076367 0.000000 5 H 2.119110 1.086891 2.437242 1.849633 0.000000 6 C 1.504216 2.521332 2.209125 2.789308 3.511940 7 H 2.140883 2.646459 3.095550 2.458448 3.730694 8 H 2.143162 3.227100 2.558757 3.543698 4.140608 9 C 2.540610 3.599542 2.873539 3.907720 4.485693 10 H 2.772132 3.982563 2.665663 4.534014 4.699768 11 H 2.757641 3.518523 3.173419 3.738059 4.334848 12 C 3.877729 4.884174 4.273734 4.988421 5.855251 13 C 4.884174 6.019111 5.066681 6.227481 6.941881 14 H 4.273734 5.066681 4.886407 4.932140 6.103650 15 H 5.855251 6.941881 6.103650 7.048873 7.906478 16 H 4.988421 6.227481 4.932140 6.610832 7.048873 6 7 8 9 10 6 C 0.000000 7 H 1.097850 0.000000 8 H 1.099633 1.762914 0.000000 9 C 1.548528 2.177935 2.160813 0.000000 10 H 2.177935 3.082111 2.514194 1.097850 0.000000 11 H 2.160813 2.514194 3.059195 1.099633 1.762914 12 C 2.540610 2.772132 2.757641 1.504216 2.140883 13 C 3.599542 3.982563 3.518523 2.521332 2.646459 14 H 2.873539 2.665663 3.173419 2.209125 3.095550 15 H 4.485693 4.699768 4.334848 3.511940 3.730694 16 H 3.907720 4.534014 3.738059 2.789308 2.458448 11 12 13 14 15 11 H 0.000000 12 C 2.143162 0.000000 13 C 3.227100 1.333449 0.000000 14 H 2.558757 1.091824 2.093342 0.000000 15 H 4.140608 2.119110 1.086891 2.437242 0.000000 16 H 3.543698 2.117923 1.088520 3.076367 1.849633 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.879229 0.441036 0.182161 2 6 0 2.998983 -0.201811 -0.150982 3 1 0 1.889391 1.531732 0.230746 4 1 0 3.036687 -1.287861 -0.213822 5 1 0 3.922206 0.328553 -0.369399 6 6 0 0.560410 -0.213846 0.489587 7 1 0 0.673898 -1.305539 0.465060 8 1 0 0.243083 0.047834 1.509401 9 6 0 -0.560410 0.213846 -0.489587 10 1 0 -0.673898 1.305539 -0.465060 11 1 0 -0.243083 -0.047834 -1.509401 12 6 0 -1.879229 -0.441036 -0.182161 13 6 0 -2.998983 0.201811 0.150982 14 1 0 -1.889391 -1.531732 -0.230746 15 1 0 -3.922206 -0.328553 0.369399 16 1 0 -3.036687 1.287861 0.213822 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2728475 1.3349514 1.3145244 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18734 -10.18720 -10.18698 -10.18693 -10.17617 Alpha occ. eigenvalues -- -10.17617 -0.80862 -0.76795 -0.70910 -0.63048 Alpha occ. eigenvalues -- -0.55584 -0.54729 -0.47487 -0.45813 -0.43912 Alpha occ. eigenvalues -- -0.40105 -0.39953 -0.38008 -0.35062 -0.33835 Alpha occ. eigenvalues -- -0.32901 -0.25911 -0.24664 Alpha virt. eigenvalues -- 0.01994 0.02742 0.10998 0.11370 0.12810 Alpha virt. eigenvalues -- 0.14702 0.15084 0.15802 0.18783 0.18825 Alpha virt. eigenvalues -- 0.19148 0.20591 0.24348 0.29683 0.31250 Alpha virt. eigenvalues -- 0.37521 0.37743 0.48791 0.51650 0.53034 Alpha virt. eigenvalues -- 0.53187 0.54845 0.58043 0.60552 0.60761 Alpha virt. eigenvalues -- 0.65082 0.66971 0.67853 0.68784 0.70364 Alpha virt. eigenvalues -- 0.74651 0.76292 0.79366 0.83504 0.84899 Alpha virt. eigenvalues -- 0.86691 0.87556 0.90054 0.90138 0.93159 Alpha virt. eigenvalues -- 0.93344 0.95928 0.96575 0.99383 1.10444 Alpha virt. eigenvalues -- 1.17506 1.18927 1.30451 1.30956 1.33666 Alpha virt. eigenvalues -- 1.37830 1.47323 1.48768 1.60941 1.62176 Alpha virt. eigenvalues -- 1.67719 1.71130 1.75449 1.85519 1.90222 Alpha virt. eigenvalues -- 1.91167 1.94125 1.98945 1.99912 2.01723 Alpha virt. eigenvalues -- 2.08923 2.13629 2.20144 2.23359 2.25371 Alpha virt. eigenvalues -- 2.34898 2.35764 2.41830 2.46347 2.51947 Alpha virt. eigenvalues -- 2.59870 2.61712 2.78462 2.78817 2.85122 Alpha virt. eigenvalues -- 2.93615 4.10567 4.12835 4.18605 4.32152 Alpha virt. eigenvalues -- 4.39383 4.51474 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.770255 0.685010 0.367112 -0.035266 -0.024708 0.388377 2 C 0.685010 5.007078 -0.047492 0.368708 0.365379 -0.032332 3 H 0.367112 -0.047492 0.610123 0.006120 -0.008191 -0.056909 4 H -0.035266 0.368708 0.006120 0.574916 -0.043772 -0.012430 5 H -0.024708 0.365379 -0.008191 -0.043772 0.568430 0.004904 6 C 0.388377 -0.032332 -0.056909 -0.012430 0.004904 5.054668 7 H -0.037950 -0.006781 0.005401 0.007102 0.000054 0.367811 8 H -0.032363 0.000816 -0.001945 0.000155 -0.000207 0.363097 9 C -0.041047 -0.001602 -0.002110 0.000191 -0.000103 0.351869 10 H -0.002065 0.000083 0.004044 0.000020 0.000005 -0.038443 11 H 0.000511 0.001653 -0.000168 0.000066 -0.000051 -0.044012 12 C 0.003959 -0.000045 0.000030 -0.000008 0.000002 -0.041047 13 C -0.000045 -0.000001 0.000000 0.000000 0.000000 -0.001602 14 H 0.000030 0.000000 0.000006 0.000000 0.000000 -0.002110 15 H 0.000002 0.000000 0.000000 0.000000 0.000000 -0.000103 16 H -0.000008 0.000000 0.000000 0.000000 0.000000 0.000191 7 8 9 10 11 12 1 C -0.037950 -0.032363 -0.041047 -0.002065 0.000511 0.003959 2 C -0.006781 0.000816 -0.001602 0.000083 0.001653 -0.000045 3 H 0.005401 -0.001945 -0.002110 0.004044 -0.000168 0.000030 4 H 0.007102 0.000155 0.000191 0.000020 0.000066 -0.000008 5 H 0.000054 -0.000207 -0.000103 0.000005 -0.000051 0.000002 6 C 0.367811 0.363097 0.351869 -0.038443 -0.044012 -0.041047 7 H 0.597645 -0.035462 -0.038443 0.005348 -0.004587 -0.002065 8 H -0.035462 0.596198 -0.044012 -0.004587 0.006300 0.000511 9 C -0.038443 -0.044012 5.054668 0.367811 0.363097 0.388377 10 H 0.005348 -0.004587 0.367811 0.597645 -0.035462 -0.037950 11 H -0.004587 0.006300 0.363097 -0.035462 0.596198 -0.032363 12 C -0.002065 0.000511 0.388377 -0.037950 -0.032363 4.770255 13 C 0.000083 0.001653 -0.032332 -0.006781 0.000816 0.685010 14 H 0.004044 -0.000168 -0.056909 0.005401 -0.001945 0.367112 15 H 0.000005 -0.000051 0.004904 0.000054 -0.000207 -0.024708 16 H 0.000020 0.000066 -0.012430 0.007102 0.000155 -0.035266 13 14 15 16 1 C -0.000045 0.000030 0.000002 -0.000008 2 C -0.000001 0.000000 0.000000 0.000000 3 H 0.000000 0.000006 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C -0.001602 -0.002110 -0.000103 0.000191 7 H 0.000083 0.004044 0.000005 0.000020 8 H 0.001653 -0.000168 -0.000051 0.000066 9 C -0.032332 -0.056909 0.004904 -0.012430 10 H -0.006781 0.005401 0.000054 0.007102 11 H 0.000816 -0.001945 -0.000207 0.000155 12 C 0.685010 0.367112 -0.024708 -0.035266 13 C 5.007078 -0.047492 0.365379 0.368708 14 H -0.047492 0.610123 -0.008191 0.006120 15 H 0.365379 -0.008191 0.568430 -0.043772 16 H 0.368708 0.006120 -0.043772 0.574916 Mulliken charges: 1 1 C -0.041804 2 C -0.340475 3 H 0.123979 4 H 0.134198 5 H 0.138257 6 C -0.301930 7 H 0.137775 8 H 0.150000 9 C -0.301930 10 H 0.137775 11 H 0.150000 12 C -0.041804 13 C -0.340475 14 H 0.123979 15 H 0.138257 16 H 0.134198 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.082176 2 C -0.068020 6 C -0.014156 9 C -0.014156 12 C 0.082176 13 C -0.068020 Electronic spatial extent (au): = 926.1639 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.3830 YY= -35.8043 ZZ= -40.5313 XY= 0.1592 XZ= -1.1450 YZ= 0.4538 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1435 YY= 2.4353 ZZ= -2.2918 XY= 0.1592 XZ= -1.1450 YZ= 0.4538 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1038.3768 YYYY= -100.4751 ZZZZ= -83.7446 XXXY= 8.2466 XXXZ= -27.3143 YYYX= -1.3155 YYYZ= 0.9566 ZZZX= 0.3263 ZZZY= 0.8497 XXYY= -187.0945 XXZZ= -215.8705 YYZZ= -33.4123 XXYZ= 0.2804 YYXZ= -0.4489 ZZXY= 0.0470 N-N= 2.114903221257D+02 E-N=-9.649476558989D+02 KE= 2.322234001520D+02 Symmetry AG KE= 1.176803425782D+02 Symmetry AU KE= 1.145430575738D+02 1\1\GINC-CH-MACTEACH03\FOpt\RB3LYP\6-31G(d)\C6H10\PG1910\10-Feb-2014\0 \\# opt b3lyp/6-31g(d) geom=connectivity\\15_hexadiene_OPDFT3\\0,1\C,1 .8792286638,0.4410359549,0.182161417\C,2.9989831536,-0.201811497,-0.15 09816495\H,1.8893911061,1.531731526,0.2307461663\H,3.0366869405,-1.287 8614156,-0.213822197\H,3.9222056812,0.3285525,-0.3693988996\C,0.560409 861,-0.2138462495,0.4895872913\H,0.6738980599,-1.3055392391,0.46506000 16\H,0.2430834689,0.0478336532,1.5094006977\C,-0.560409861,0.213845988 6,-0.4895872478\H,-0.6738980599,1.3055389783,-0.4650599581\H,-0.243083 4689,-0.0478339141,-1.5094006542\C,-1.8792286638,-0.4410362158,-0.1821 613735\C,-2.9989831536,0.2018112361,0.1509816929\H,-1.8893911061,-1.53 17317869,-0.2307461228\H,-3.9222056812,-0.3285527609,0.369398943\H,-3. 0366869405,1.2878611547,0.2138222404\\Version=EM64M-G09RevD.01\State=1 -AG\HF=-234.6117105\RMSD=9.706e-09\RMSF=6.317e-05\Dipole=0.,0.,0.\Quad rupole=-0.1066672,1.8105692,-1.7039019,0.1183464,-0.8512956,0.3373833\ PG=CI [X(C6H10)]\\@ Sometimes the fool who rushes in gets the job done. -- Al Bernstein Job cpu time: 0 days 0 hours 1 minutes 21.1 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 10 15:25:06 2014.