Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4388. 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. 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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: EM64W-G09RevD.01 13-Apr-2013 12-Mar-2014 ****************************************** %chk=H:\Physical Comp\6-31 G\Optimisation of hexadiene Anti 1 6-31G.chk Default route: MaxDisk=10GB -------------------------------------- # 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; ---------------------------------- Optimisation of hexadiene (Anti 1) ---------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.43119 0.64536 -0.30868 C 0.43119 -0.64536 -0.30868 H -1.05808 0.65086 0.57519 H -1.08482 0.62936 -1.17692 H 1.08482 -0.62936 -1.17692 H 1.05808 -0.65086 0.57519 C 0.43119 1.88292 -0.3467 C 0.50495 2.77583 0.61735 H 1.02869 2.00543 -1.23437 H 1.14556 3.6342 0.54684 H -0.07523 2.68673 1.51745 C -0.43119 -1.88292 -0.3467 C -0.50495 -2.77583 0.61735 H -1.02869 -2.00543 -1.23437 H -1.14556 -3.6342 0.54684 H 0.07523 -2.68673 1.51745 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5523 estimate D2E/DX2 ! ! R2 R(1,3) 1.0836 estimate D2E/DX2 ! ! R3 R(1,4) 1.0869 estimate D2E/DX2 ! ! R4 R(1,7) 1.5089 estimate D2E/DX2 ! ! R5 R(2,5) 1.0869 estimate D2E/DX2 ! ! R6 R(2,6) 1.0836 estimate D2E/DX2 ! ! R7 R(2,12) 1.5089 estimate D2E/DX2 ! ! R8 R(7,8) 1.3161 estimate D2E/DX2 ! ! R9 R(7,9) 1.077 estimate D2E/DX2 ! ! R10 R(8,10) 1.0734 estimate D2E/DX2 ! ! R11 R(8,11) 1.0746 estimate D2E/DX2 ! ! R12 R(12,13) 1.3161 estimate D2E/DX2 ! ! R13 R(12,14) 1.077 estimate D2E/DX2 ! ! R14 R(13,15) 1.0734 estimate D2E/DX2 ! ! R15 R(13,16) 1.0746 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.0027 estimate D2E/DX2 ! ! A2 A(2,1,4) 108.7752 estimate D2E/DX2 ! ! A3 A(2,1,7) 111.3736 estimate D2E/DX2 ! ! A4 A(3,1,4) 107.683 estimate D2E/DX2 ! ! A5 A(3,1,7) 110.3057 estimate D2E/DX2 ! ! A6 A(4,1,7) 109.6125 estimate D2E/DX2 ! ! A7 A(1,2,5) 108.7752 estimate D2E/DX2 ! ! A8 A(1,2,6) 109.0027 estimate D2E/DX2 ! ! A9 A(1,2,12) 111.3736 estimate D2E/DX2 ! ! A10 A(5,2,6) 107.683 estimate D2E/DX2 ! ! A11 A(5,2,12) 109.6125 estimate D2E/DX2 ! ! A12 A(6,2,12) 110.3057 estimate D2E/DX2 ! ! A13 A(1,7,8) 124.7526 estimate D2E/DX2 ! ! A14 A(1,7,9) 115.5396 estimate D2E/DX2 ! ! A15 A(8,7,9) 119.6999 estimate D2E/DX2 ! ! A16 A(7,8,10) 121.8621 estimate D2E/DX2 ! ! A17 A(7,8,11) 121.8068 estimate D2E/DX2 ! ! A18 A(10,8,11) 116.3308 estimate D2E/DX2 ! ! A19 A(2,12,13) 124.7526 estimate D2E/DX2 ! ! A20 A(2,12,14) 115.5396 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.6999 estimate D2E/DX2 ! ! A22 A(12,13,15) 121.8621 estimate D2E/DX2 ! ! A23 A(12,13,16) 121.8068 estimate D2E/DX2 ! ! A24 A(15,13,16) 116.3308 estimate D2E/DX2 ! ! D1 D(3,1,2,5) -177.9177 estimate D2E/DX2 ! ! D2 D(3,1,2,6) -60.7638 estimate D2E/DX2 ! ! D3 D(3,1,2,12) 61.1684 estimate D2E/DX2 ! ! D4 D(4,1,2,5) 64.9283 estimate D2E/DX2 ! ! D5 D(4,1,2,6) -177.9177 estimate D2E/DX2 ! ! D6 D(4,1,2,12) -55.9855 estimate D2E/DX2 ! ! D7 D(7,1,2,5) -55.9855 estimate D2E/DX2 ! ! D8 D(7,1,2,6) 61.1684 estimate D2E/DX2 ! ! D9 D(7,1,2,12) -176.8993 estimate D2E/DX2 ! ! D10 D(2,1,7,8) -115.1564 estimate D2E/DX2 ! ! D11 D(2,1,7,9) 63.8165 estimate D2E/DX2 ! ! D12 D(3,1,7,8) 6.018 estimate D2E/DX2 ! ! D13 D(3,1,7,9) -175.0091 estimate D2E/DX2 ! ! D14 D(4,1,7,8) 124.4214 estimate D2E/DX2 ! ! D15 D(4,1,7,9) -56.6057 estimate D2E/DX2 ! ! D16 D(1,2,12,13) -115.1564 estimate D2E/DX2 ! ! D17 D(1,2,12,14) 63.8165 estimate D2E/DX2 ! ! D18 D(5,2,12,13) 124.4214 estimate D2E/DX2 ! ! D19 D(5,2,12,14) -56.6057 estimate D2E/DX2 ! ! D20 D(6,2,12,13) 6.018 estimate D2E/DX2 ! ! D21 D(6,2,12,14) -175.0091 estimate D2E/DX2 ! ! D22 D(1,7,8,10) 179.1468 estimate D2E/DX2 ! ! D23 D(1,7,8,11) -1.023 estimate D2E/DX2 ! ! D24 D(9,7,8,10) 0.2137 estimate D2E/DX2 ! ! D25 D(9,7,8,11) -179.9561 estimate D2E/DX2 ! ! D26 D(2,12,13,15) 179.1468 estimate D2E/DX2 ! ! D27 D(2,12,13,16) -1.023 estimate D2E/DX2 ! ! D28 D(14,12,13,15) 0.2137 estimate D2E/DX2 ! ! D29 D(14,12,13,16) -179.9561 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 -0.431193 0.645355 -0.308680 2 6 0 0.431193 -0.645355 -0.308680 3 1 0 -1.058082 0.650855 0.575194 4 1 0 -1.084817 0.629355 -1.176917 5 1 0 1.084817 -0.629355 -1.176917 6 1 0 1.058082 -0.650855 0.575194 7 6 0 0.431193 1.882916 -0.346696 8 6 0 0.504946 2.775829 0.617345 9 1 0 1.028693 2.005427 -1.234369 10 1 0 1.145564 3.634198 0.546835 11 1 0 -0.075230 2.686734 1.517448 12 6 0 -0.431193 -1.882916 -0.346696 13 6 0 -0.504946 -2.775829 0.617345 14 1 0 -1.028693 -2.005427 -1.234369 15 1 0 -1.145564 -3.634198 0.546835 16 1 0 0.075230 -2.686734 1.517448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552302 0.000000 3 H 1.083630 2.163177 0.000000 4 H 1.086884 2.162639 1.752447 0.000000 5 H 2.162639 1.086884 3.049729 2.508319 0.000000 6 H 2.163177 1.083630 2.484472 3.049729 1.752447 7 C 1.508878 2.528557 2.141447 2.135174 2.725435 8 C 2.504555 3.545062 2.638247 3.217775 3.892416 9 H 2.199537 2.870636 3.076364 2.522657 2.636006 10 H 3.485864 4.422308 3.709069 4.120073 4.599228 11 H 2.762007 3.833279 2.449213 3.537185 4.427387 12 C 2.528557 1.508878 2.768188 2.725435 2.135174 13 C 3.545062 2.504555 3.471296 3.892416 3.217775 14 H 2.870636 2.199537 3.214221 2.636006 2.522657 15 H 4.422308 3.485864 4.286040 4.599228 4.120073 16 H 3.833279 2.762007 3.648526 4.427387 3.537185 6 7 8 9 10 6 H 0.000000 7 C 2.768188 0.000000 8 C 3.471296 1.316096 0.000000 9 H 3.214221 1.077023 2.072842 0.000000 10 H 4.286040 2.091820 1.073387 2.416452 0.000000 11 H 3.648526 2.092276 1.074582 3.042256 1.824860 12 C 2.141447 3.863315 4.848674 4.247169 5.807160 13 C 2.638247 4.848674 5.642764 5.351757 6.619486 14 H 3.076364 4.247169 5.351757 4.507747 6.301226 15 H 3.709069 5.807160 6.619486 6.301226 7.620948 16 H 2.449213 4.948075 5.552876 5.522496 6.483971 11 12 13 14 15 11 H 0.000000 12 C 4.948075 0.000000 13 C 5.552876 1.316096 0.000000 14 H 5.522496 1.077023 2.072842 0.000000 15 H 6.483971 2.091820 1.073387 2.416452 0.000000 16 H 5.375574 2.092276 1.074582 3.042256 1.824860 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.431193 0.645355 -0.308680 2 6 0 0.431193 -0.645355 -0.308680 3 1 0 -1.058082 0.650855 0.575194 4 1 0 -1.084817 0.629355 -1.176917 5 1 0 1.084817 -0.629355 -1.176917 6 1 0 1.058082 -0.650855 0.575194 7 6 0 0.431193 1.882916 -0.346696 8 6 0 0.504946 2.775829 0.617345 9 1 0 1.028693 2.005427 -1.234369 10 1 0 1.145564 3.634198 0.546835 11 1 0 -0.075230 2.686734 1.517448 12 6 0 -0.431193 -1.882916 -0.346696 13 6 0 -0.504946 -2.775829 0.617345 14 1 0 -1.028693 -2.005427 -1.234369 15 1 0 -1.145564 -3.634198 0.546835 16 1 0 0.075230 -2.686734 1.517448 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4171129 1.4219918 1.3774983 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted cartesian basis functions of B symmetry. There are 55 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2978831699 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= 2.45D-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 (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state of the initial guess is 1-A. 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) = -234.609640596 A.U. after 13 cycles NFock= 13 Conv=0.61D-08 -V/T= 2.0091 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18348 -10.18329 -10.18220 -10.18220 -10.17001 Alpha occ. eigenvalues -- -10.17001 -0.81012 -0.77109 -0.71186 -0.63122 Alpha occ. eigenvalues -- -0.55632 -0.55209 -0.47902 -0.45848 -0.42942 Alpha occ. eigenvalues -- -0.42893 -0.39029 -0.36740 -0.35983 -0.34209 Alpha occ. eigenvalues -- -0.32617 -0.26248 -0.24662 Alpha virt. eigenvalues -- 0.02371 0.03334 0.10823 0.12825 0.13292 Alpha virt. eigenvalues -- 0.13550 0.15748 0.17736 0.18479 0.18775 Alpha virt. eigenvalues -- 0.20225 0.20821 0.24232 0.29815 0.31303 Alpha virt. eigenvalues -- 0.37569 0.38433 0.49678 0.49834 0.52803 Alpha virt. eigenvalues -- 0.53602 0.54763 0.58165 0.60569 0.60897 Alpha virt. eigenvalues -- 0.65544 0.67537 0.68169 0.69684 0.70095 Alpha virt. eigenvalues -- 0.71818 0.75197 0.83732 0.85549 0.86370 Alpha virt. eigenvalues -- 0.87386 0.89743 0.91390 0.91705 0.94662 Alpha virt. eigenvalues -- 0.95496 0.95772 0.97612 0.99513 1.12941 Alpha virt. eigenvalues -- 1.14841 1.22218 1.24692 1.28752 1.36335 Alpha virt. eigenvalues -- 1.44235 1.49032 1.51634 1.53307 1.61916 Alpha virt. eigenvalues -- 1.68792 1.70903 1.80814 1.84784 1.87848 Alpha virt. eigenvalues -- 1.93896 1.94147 1.99597 2.00537 2.06594 Alpha virt. eigenvalues -- 2.07553 2.15974 2.20103 2.25815 2.26966 Alpha virt. eigenvalues -- 2.35809 2.37513 2.45587 2.46317 2.52451 Alpha virt. eigenvalues -- 2.61393 2.63989 2.76573 2.82423 2.88646 Alpha virt. eigenvalues -- 2.94211 4.11629 4.14653 4.19002 4.33657 Alpha virt. eigenvalues -- 4.39737 4.51739 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.054284 0.354338 0.368014 0.366968 -0.045189 -0.036739 2 C 0.354338 5.054284 -0.036739 -0.045189 0.366968 0.368014 3 H 0.368014 -0.036739 0.584699 -0.035599 0.005928 -0.005139 4 H 0.366968 -0.045189 -0.035599 0.601657 -0.004249 0.005928 5 H -0.045189 0.366968 0.005928 -0.004249 0.601657 -0.035599 6 H -0.036739 0.368014 -0.005139 0.005928 -0.035599 0.584699 7 C 0.386854 -0.042873 -0.036427 -0.032916 -0.002554 0.000631 8 C -0.033059 -0.002212 -0.006834 0.001337 0.000121 0.001832 9 H -0.057445 -0.001817 0.005408 -0.002201 0.004260 -0.000175 10 H 0.005380 -0.000112 0.000055 -0.000233 0.000006 -0.000059 11 H -0.013385 0.000210 0.007006 0.000189 0.000025 0.000107 12 C -0.042873 0.386854 0.000631 -0.002554 -0.032916 -0.036427 13 C -0.002212 -0.033059 0.001832 0.000121 0.001337 -0.006834 14 H -0.001817 -0.057445 -0.000175 0.004260 -0.002201 0.005408 15 H -0.000112 0.005380 -0.000059 0.000006 -0.000233 0.000055 16 H 0.000210 -0.013385 0.000107 0.000025 0.000189 0.007006 7 8 9 10 11 12 1 C 0.386854 -0.033059 -0.057445 0.005380 -0.013385 -0.042873 2 C -0.042873 -0.002212 -0.001817 -0.000112 0.000210 0.386854 3 H -0.036427 -0.006834 0.005408 0.000055 0.007006 0.000631 4 H -0.032916 0.001337 -0.002201 -0.000233 0.000189 -0.002554 5 H -0.002554 0.000121 0.004260 0.000006 0.000025 -0.032916 6 H 0.000631 0.001832 -0.000175 -0.000059 0.000107 -0.036427 7 C 4.760125 0.698273 0.367921 -0.025268 -0.035307 0.004432 8 C 0.698273 4.990779 -0.048665 0.367076 0.370567 0.000009 9 H 0.367921 -0.048665 0.611826 -0.009077 0.006664 -0.000044 10 H -0.025268 0.367076 -0.009077 0.570721 -0.045688 0.000002 11 H -0.035307 0.370567 0.006664 -0.045688 0.574620 -0.000013 12 C 0.004432 0.000009 -0.000044 0.000002 -0.000013 4.760125 13 C 0.000009 0.000002 -0.000001 0.000000 -0.000002 0.698273 14 H -0.000044 -0.000001 0.000005 0.000000 0.000000 0.367921 15 H 0.000002 0.000000 0.000000 0.000000 0.000000 -0.025268 16 H -0.000013 -0.000002 0.000000 0.000000 0.000000 -0.035307 13 14 15 16 1 C -0.002212 -0.001817 -0.000112 0.000210 2 C -0.033059 -0.057445 0.005380 -0.013385 3 H 0.001832 -0.000175 -0.000059 0.000107 4 H 0.000121 0.004260 0.000006 0.000025 5 H 0.001337 -0.002201 -0.000233 0.000189 6 H -0.006834 0.005408 0.000055 0.007006 7 C 0.000009 -0.000044 0.000002 -0.000013 8 C 0.000002 -0.000001 0.000000 -0.000002 9 H -0.000001 0.000005 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H -0.000002 0.000000 0.000000 0.000000 12 C 0.698273 0.367921 -0.025268 -0.035307 13 C 4.990779 -0.048665 0.367076 0.370567 14 H -0.048665 0.611826 -0.009077 0.006664 15 H 0.367076 -0.009077 0.570721 -0.045688 16 H 0.370567 0.006664 -0.045688 0.574620 Mulliken charges: 1 1 C -0.303218 2 C -0.303218 3 H 0.147292 4 H 0.142450 5 H 0.142450 6 H 0.147292 7 C -0.042844 8 C -0.339223 9 H 0.123340 10 H 0.137197 11 H 0.135007 12 C -0.042844 13 C -0.339223 14 H 0.123340 15 H 0.137197 16 H 0.135007 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.013476 2 C -0.013476 7 C 0.080496 8 C -0.067020 12 C 0.080496 13 C -0.067020 Electronic spatial extent (au): = 892.8558 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.2755 Tot= 0.2755 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.7428 YY= -39.1069 ZZ= -36.3540 XY= 1.5153 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6749 YY= -1.0390 ZZ= 1.7139 XY= 1.5153 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.4723 XYY= 0.0000 XXY= 0.0000 XXZ= -1.9653 XZZ= 0.0000 YZZ= 0.0000 YYZ= 4.2504 XYZ= -3.0653 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -123.6233 YYYY= -975.0245 ZZZZ= -123.4023 XXXY= -80.9160 XXXZ= 0.0000 YYYX= -41.7767 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -179.1849 XXZZ= -40.0741 YYZZ= -178.8006 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -28.1730 N-N= 2.132978831699D+02 E-N=-9.688012193667D+02 KE= 2.325011682311D+02 Symmetry A KE= 1.176052272380D+02 Symmetry B KE= 1.148959409931D+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 0.015462416 0.000993154 -0.000907111 2 6 -0.015462416 -0.000993154 -0.000907111 3 1 -0.005437685 0.000449041 0.006324974 4 1 -0.005710834 -0.000386772 -0.006247259 5 1 0.005710834 0.000386772 -0.006247259 6 1 0.005437685 -0.000449041 0.006324974 7 6 -0.009942295 -0.016548126 -0.006591648 8 6 0.001601172 0.008745460 0.007802839 9 1 0.005945525 0.001281093 -0.008259068 10 1 0.005968820 0.008060118 -0.000443774 11 1 -0.005499237 -0.000864237 0.008321046 12 6 0.009942295 0.016548126 -0.006591648 13 6 -0.001601172 -0.008745460 0.007802839 14 1 -0.005945525 -0.001281093 -0.008259068 15 1 -0.005968820 -0.008060118 -0.000443774 16 1 0.005499237 0.000864237 0.008321046 ------------------------------------------------------------------- Cartesian Forces: Max 0.016548126 RMS 0.007201716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022417189 RMS 0.005333153 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 0.00649 0.00649 0.01716 0.01716 Eigenvalues --- 0.03199 0.03199 0.03199 0.03199 0.04203 Eigenvalues --- 0.04203 0.05446 0.05446 0.09098 0.09098 Eigenvalues --- 0.12679 0.12679 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21957 0.21957 Eigenvalues --- 0.22000 0.22000 0.27456 0.31464 0.31464 Eigenvalues --- 0.35175 0.35175 0.35559 0.35559 0.36356 Eigenvalues --- 0.36356 0.36657 0.36657 0.36805 0.36805 Eigenvalues --- 0.62914 0.62914 RFO step: Lambda=-4.26319973D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02502321 RMS(Int)= 0.00010799 Iteration 2 RMS(Cart)= 0.00017292 RMS(Int)= 0.00001737 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001737 ClnCor: largest displacement from symmetrization is 6.11D-12 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93343 0.00011 0.00000 0.00040 0.00040 2.93382 R2 2.04776 0.00831 0.00000 0.02308 0.02308 2.07085 R3 2.05391 0.00843 0.00000 0.02368 0.02368 2.07759 R4 2.85137 -0.00057 0.00000 -0.00178 -0.00178 2.84958 R5 2.05391 0.00843 0.00000 0.02368 0.02368 2.07759 R6 2.04776 0.00831 0.00000 0.02308 0.02308 2.07085 R7 2.85137 -0.00057 0.00000 -0.00178 -0.00178 2.84958 R8 2.48706 0.02242 0.00000 0.03539 0.03539 2.52245 R9 2.03528 0.01025 0.00000 0.02787 0.02787 2.06315 R10 2.02841 0.01004 0.00000 0.02696 0.02696 2.05537 R11 2.03067 0.01001 0.00000 0.02699 0.02699 2.05766 R12 2.48706 0.02242 0.00000 0.03539 0.03539 2.52245 R13 2.03528 0.01025 0.00000 0.02787 0.02787 2.06315 R14 2.02841 0.01004 0.00000 0.02696 0.02696 2.05537 R15 2.03067 0.01001 0.00000 0.02699 0.02699 2.05766 A1 1.90246 -0.00020 0.00000 0.00262 0.00259 1.90505 A2 1.89848 -0.00105 0.00000 -0.00504 -0.00506 1.89343 A3 1.94384 0.00292 0.00000 0.01579 0.01575 1.95959 A4 1.87942 -0.00011 0.00000 -0.00987 -0.00988 1.86954 A5 1.92520 -0.00115 0.00000 -0.00395 -0.00401 1.92118 A6 1.91310 -0.00051 0.00000 -0.00043 -0.00044 1.91266 A7 1.89848 -0.00105 0.00000 -0.00504 -0.00506 1.89343 A8 1.90246 -0.00020 0.00000 0.00262 0.00259 1.90505 A9 1.94384 0.00292 0.00000 0.01579 0.01575 1.95959 A10 1.87942 -0.00011 0.00000 -0.00987 -0.00988 1.86954 A11 1.91310 -0.00051 0.00000 -0.00043 -0.00044 1.91266 A12 1.92520 -0.00115 0.00000 -0.00395 -0.00401 1.92118 A13 2.17734 0.00161 0.00000 0.00715 0.00715 2.18449 A14 2.01655 -0.00054 0.00000 -0.00197 -0.00197 2.01458 A15 2.08916 -0.00107 0.00000 -0.00523 -0.00523 2.08393 A16 2.12690 0.00035 0.00000 0.00211 0.00211 2.12900 A17 2.12593 -0.00026 0.00000 -0.00160 -0.00160 2.12433 A18 2.03036 -0.00008 0.00000 -0.00050 -0.00050 2.02985 A19 2.17734 0.00161 0.00000 0.00715 0.00715 2.18449 A20 2.01655 -0.00054 0.00000 -0.00197 -0.00197 2.01458 A21 2.08916 -0.00107 0.00000 -0.00523 -0.00523 2.08393 A22 2.12690 0.00035 0.00000 0.00211 0.00211 2.12900 A23 2.12593 -0.00026 0.00000 -0.00160 -0.00160 2.12433 A24 2.03036 -0.00008 0.00000 -0.00050 -0.00050 2.02985 D1 -3.10525 0.00006 0.00000 -0.00013 -0.00016 -3.10541 D2 -1.06053 -0.00077 0.00000 -0.01330 -0.01333 -1.07386 D3 1.06759 -0.00044 0.00000 -0.00623 -0.00622 1.06137 D4 1.13321 0.00089 0.00000 0.01303 0.01302 1.14624 D5 -3.10525 0.00006 0.00000 -0.00013 -0.00016 -3.10541 D6 -0.97713 0.00038 0.00000 0.00694 0.00696 -0.97017 D7 -0.97713 0.00038 0.00000 0.00694 0.00696 -0.97017 D8 1.06759 -0.00044 0.00000 -0.00623 -0.00622 1.06137 D9 -3.08747 -0.00012 0.00000 0.00085 0.00089 -3.08658 D10 -2.00986 -0.00032 0.00000 -0.01198 -0.01196 -2.02182 D11 1.11381 -0.00038 0.00000 -0.01486 -0.01484 1.09897 D12 0.10503 0.00060 0.00000 -0.00079 -0.00080 0.10424 D13 -3.05448 0.00054 0.00000 -0.00366 -0.00368 -3.05816 D14 2.17156 -0.00054 0.00000 -0.01553 -0.01554 2.15602 D15 -0.98796 -0.00060 0.00000 -0.01841 -0.01842 -1.00637 D16 -2.00986 -0.00032 0.00000 -0.01198 -0.01196 -2.02182 D17 1.11381 -0.00038 0.00000 -0.01486 -0.01484 1.09897 D18 2.17156 -0.00054 0.00000 -0.01553 -0.01554 2.15602 D19 -0.98796 -0.00060 0.00000 -0.01841 -0.01842 -1.00637 D20 0.10503 0.00060 0.00000 -0.00079 -0.00080 0.10424 D21 -3.05448 0.00054 0.00000 -0.00366 -0.00368 -3.05816 D22 3.12670 -0.00008 0.00000 -0.00286 -0.00286 3.12384 D23 -0.01785 -0.00010 0.00000 -0.00336 -0.00336 -0.02121 D24 0.00373 -0.00002 0.00000 0.00009 0.00009 0.00382 D25 -3.14083 -0.00004 0.00000 -0.00041 -0.00041 -3.14124 D26 3.12670 -0.00008 0.00000 -0.00286 -0.00286 3.12384 D27 -0.01785 -0.00010 0.00000 -0.00336 -0.00336 -0.02121 D28 0.00373 -0.00002 0.00000 0.00009 0.00009 0.00382 D29 -3.14083 -0.00004 0.00000 -0.00041 -0.00041 -3.14124 Item Value Threshold Converged? Maximum Force 0.022417 0.000450 NO RMS Force 0.005333 0.000300 NO Maximum Displacement 0.078832 0.001800 NO RMS Displacement 0.025037 0.001200 NO Predicted change in Energy=-2.158606D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.422908 0.650940 -0.308881 2 6 0 0.422908 -0.650940 -0.308881 3 1 0 -1.062792 0.663933 0.580645 4 1 0 -1.086944 0.635216 -1.184964 5 1 0 1.086944 -0.635216 -1.184964 6 1 0 1.062792 -0.663933 0.580645 7 6 0 0.435361 1.890202 -0.347256 8 6 0 0.504591 2.807579 0.619896 9 1 0 1.050253 2.007037 -1.241807 10 1 0 1.155237 3.675914 0.544773 11 1 0 -0.091349 2.728320 1.527754 12 6 0 -0.435361 -1.890202 -0.347256 13 6 0 -0.504591 -2.807579 0.619896 14 1 0 -1.050253 -2.007037 -1.241807 15 1 0 -1.155237 -3.675914 0.544773 16 1 0 0.091349 -2.728320 1.527754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552513 0.000000 3 H 1.095845 2.174270 0.000000 4 H 1.099415 2.168264 1.766007 0.000000 5 H 2.168264 1.099415 3.070265 2.517893 0.000000 6 H 2.174270 1.095845 2.506259 3.070265 1.766007 7 C 1.507935 2.541463 2.146904 2.143398 2.739352 8 C 2.524672 3.581990 2.655833 3.241860 3.930584 9 H 2.208971 2.885959 3.096808 2.540223 2.643120 10 H 3.517063 4.470649 3.740718 4.155142 4.645697 11 H 2.792609 3.880346 2.470306 3.568070 4.478904 12 C 2.541463 1.507935 2.788956 2.739352 2.143398 13 C 3.581990 2.524672 3.516322 3.930584 3.241860 14 H 2.885959 2.208971 3.233508 2.643120 2.540223 15 H 4.470649 3.517063 4.340979 4.645697 4.155142 16 H 3.880346 2.792609 3.706270 4.478904 3.568070 6 7 8 9 10 6 H 0.000000 7 C 2.788956 0.000000 8 C 3.516322 1.334824 0.000000 9 H 3.233508 1.091771 2.098702 0.000000 10 H 4.340979 2.121958 1.087653 2.447047 0.000000 11 H 3.706270 2.120266 1.088868 3.081229 1.848827 12 C 2.146904 3.879383 4.887539 4.265647 5.857249 13 C 2.655833 4.887539 5.705124 5.391104 6.693007 14 H 3.096808 4.265647 5.391104 4.530444 6.352322 15 H 3.740718 5.857249 6.693007 6.352322 7.706339 16 H 2.470306 4.996474 5.625046 5.568983 6.565997 11 12 13 14 15 11 H 0.000000 12 C 4.996474 0.000000 13 C 5.625046 1.334824 0.000000 14 H 5.568983 1.091771 2.098702 0.000000 15 H 6.565997 2.121958 1.087653 2.447047 0.000000 16 H 5.459697 2.120266 1.088868 3.081229 1.848827 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.426092 0.648860 -0.309270 2 6 0 0.426092 -0.648860 -0.309270 3 1 0 -1.066033 0.658716 0.580256 4 1 0 -1.090044 0.629882 -1.185353 5 1 0 1.090044 -0.629882 -1.185353 6 1 0 1.066033 -0.658716 0.580256 7 6 0 0.426092 1.892313 -0.347646 8 6 0 0.490826 2.810018 0.619507 9 1 0 1.040405 2.012160 -1.242196 10 1 0 1.137209 3.681531 0.544384 11 1 0 -0.104719 2.727839 1.527364 12 6 0 -0.426092 -1.892313 -0.347646 13 6 0 -0.490826 -2.810018 0.619507 14 1 0 -1.040405 -2.012160 -1.242196 15 1 0 -1.137209 -3.681531 0.544384 16 1 0 0.104719 -2.727839 1.527364 --------------------------------------------------------------------- Rotational constants (GHZ): 12.3499610 1.3972335 1.3533483 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted cartesian basis functions of B symmetry. There are 55 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.6197170679 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= 2.50D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "H:\Physical Comp\6-31 G\Optimisation of hexadiene Anti 1 6-31G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000000 0.000000 -0.002559 Ang= -0.29 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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) = -234.611706031 A.U. after 11 cycles NFock= 11 Conv=0.72D-08 -V/T= 2.0104 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 0.003554669 0.000382340 0.000345906 2 6 -0.003554669 -0.000382340 0.000345906 3 1 -0.000621917 0.000009957 0.000091308 4 1 -0.000730425 0.000081583 -0.000181351 5 1 0.000730425 -0.000081583 -0.000181351 6 1 0.000621917 -0.000009957 0.000091308 7 6 -0.001451314 -0.000966007 0.001123310 8 6 0.000234226 -0.000354759 -0.001057173 9 1 0.000437271 0.000534381 0.000332087 10 1 -0.000321354 -0.000429352 -0.000308956 11 1 0.000067502 -0.000303146 -0.000345130 12 6 0.001451314 0.000966007 0.001123310 13 6 -0.000234226 0.000354759 -0.001057173 14 1 -0.000437271 -0.000534381 0.000332087 15 1 0.000321354 0.000429352 -0.000308956 16 1 -0.000067502 0.000303146 -0.000345130 ------------------------------------------------------------------- Cartesian Forces: Max 0.003554669 RMS 0.000927701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001988158 RMS 0.000580503 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= -2.07D-03 DEPred=-2.16D-03 R= 9.57D-01 TightC=F SS= 1.41D+00 RLast= 1.12D-01 DXNew= 5.0454D-01 3.3687D-01 Trust test= 9.57D-01 RLast= 1.12D-01 DXMaxT set to 3.37D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00646 0.00649 0.01714 0.01714 Eigenvalues --- 0.03199 0.03199 0.03199 0.03200 0.04085 Eigenvalues --- 0.04089 0.05357 0.05415 0.09245 0.09255 Eigenvalues --- 0.12785 0.12788 0.15916 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16009 0.21837 0.21954 Eigenvalues --- 0.22001 0.22002 0.27365 0.30863 0.31464 Eigenvalues --- 0.34777 0.35175 0.35459 0.35559 0.36355 Eigenvalues --- 0.36356 0.36657 0.36705 0.36805 0.37732 Eigenvalues --- 0.62914 0.67193 RFO step: Lambda=-1.02325633D-04 EMin= 2.29997704D-03 Quartic linear search produced a step of -0.01684. Iteration 1 RMS(Cart)= 0.01539402 RMS(Int)= 0.00008252 Iteration 2 RMS(Cart)= 0.00013340 RMS(Int)= 0.00000355 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000355 ClnCor: largest displacement from symmetrization is 2.27D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93382 -0.00151 -0.00001 -0.00540 -0.00541 2.92842 R2 2.07085 0.00044 -0.00039 0.00208 0.00169 2.07254 R3 2.07759 0.00058 -0.00040 0.00253 0.00213 2.07972 R4 2.84958 -0.00183 0.00003 -0.00578 -0.00575 2.84383 R5 2.07759 0.00058 -0.00040 0.00253 0.00213 2.07972 R6 2.07085 0.00044 -0.00039 0.00208 0.00169 2.07254 R7 2.84958 -0.00183 0.00003 -0.00578 -0.00575 2.84383 R8 2.52245 -0.00199 -0.00060 -0.00176 -0.00236 2.52009 R9 2.06315 0.00003 -0.00047 0.00114 0.00067 2.06382 R10 2.05537 -0.00051 -0.00045 -0.00035 -0.00081 2.05456 R11 2.05766 -0.00030 -0.00045 0.00021 -0.00025 2.05741 R12 2.52245 -0.00199 -0.00060 -0.00176 -0.00236 2.52009 R13 2.06315 0.00003 -0.00047 0.00114 0.00067 2.06382 R14 2.05537 -0.00051 -0.00045 -0.00035 -0.00081 2.05456 R15 2.05766 -0.00030 -0.00045 0.00021 -0.00025 2.05741 A1 1.90505 0.00008 -0.00004 0.00220 0.00214 1.90719 A2 1.89343 -0.00005 0.00009 -0.00074 -0.00065 1.89278 A3 1.95959 0.00036 -0.00027 0.00338 0.00311 1.96269 A4 1.86954 -0.00024 0.00017 -0.00546 -0.00529 1.86425 A5 1.92118 -0.00005 0.00007 0.00126 0.00132 1.92251 A6 1.91266 -0.00013 0.00001 -0.00109 -0.00108 1.91158 A7 1.89343 -0.00005 0.00009 -0.00074 -0.00065 1.89278 A8 1.90505 0.00008 -0.00004 0.00220 0.00214 1.90719 A9 1.95959 0.00036 -0.00027 0.00338 0.00311 1.96269 A10 1.86954 -0.00024 0.00017 -0.00546 -0.00529 1.86425 A11 1.91266 -0.00013 0.00001 -0.00109 -0.00108 1.91158 A12 1.92118 -0.00005 0.00007 0.00126 0.00132 1.92251 A13 2.18449 0.00003 -0.00012 0.00040 0.00028 2.18477 A14 2.01458 0.00075 0.00003 0.00457 0.00460 2.01918 A15 2.08393 -0.00078 0.00009 -0.00491 -0.00482 2.07911 A16 2.12900 -0.00019 -0.00004 -0.00107 -0.00111 2.12789 A17 2.12433 -0.00026 0.00003 -0.00168 -0.00166 2.12267 A18 2.02985 0.00045 0.00001 0.00275 0.00276 2.03261 A19 2.18449 0.00003 -0.00012 0.00040 0.00028 2.18477 A20 2.01458 0.00075 0.00003 0.00457 0.00460 2.01918 A21 2.08393 -0.00078 0.00009 -0.00491 -0.00482 2.07911 A22 2.12900 -0.00019 -0.00004 -0.00107 -0.00111 2.12789 A23 2.12433 -0.00026 0.00003 -0.00168 -0.00166 2.12267 A24 2.02985 0.00045 0.00001 0.00275 0.00276 2.03261 D1 -3.10541 -0.00005 0.00000 0.00327 0.00327 -3.10214 D2 -1.07386 -0.00033 0.00022 -0.00244 -0.00222 -1.07608 D3 1.06137 -0.00009 0.00010 0.00298 0.00309 1.06446 D4 1.14624 0.00022 -0.00022 0.00898 0.00876 1.15499 D5 -3.10541 -0.00005 0.00000 0.00327 0.00327 -3.10214 D6 -0.97017 0.00018 -0.00012 0.00869 0.00857 -0.96160 D7 -0.97017 0.00018 -0.00012 0.00869 0.00857 -0.96160 D8 1.06137 -0.00009 0.00010 0.00298 0.00309 1.06446 D9 -3.08658 0.00014 -0.00002 0.00840 0.00839 -3.07819 D10 -2.02182 -0.00021 0.00020 -0.02003 -0.01983 -2.04165 D11 1.09897 -0.00016 0.00025 -0.01688 -0.01663 1.08234 D12 0.10424 0.00010 0.00001 -0.01401 -0.01400 0.09024 D13 -3.05816 0.00015 0.00006 -0.01086 -0.01080 -3.06896 D14 2.15602 -0.00030 0.00026 -0.02056 -0.02030 2.13572 D15 -1.00637 -0.00025 0.00031 -0.01741 -0.01710 -1.02347 D16 -2.02182 -0.00021 0.00020 -0.02003 -0.01983 -2.04165 D17 1.09897 -0.00016 0.00025 -0.01688 -0.01663 1.08234 D18 2.15602 -0.00030 0.00026 -0.02056 -0.02030 2.13572 D19 -1.00637 -0.00025 0.00031 -0.01741 -0.01710 -1.02347 D20 0.10424 0.00010 0.00001 -0.01401 -0.01400 0.09024 D21 -3.05816 0.00015 0.00006 -0.01086 -0.01080 -3.06896 D22 3.12384 0.00017 0.00005 0.00568 0.00572 3.12957 D23 -0.02121 0.00008 0.00006 0.00309 0.00314 -0.01807 D24 0.00382 0.00010 0.00000 0.00231 0.00231 0.00613 D25 -3.14124 0.00001 0.00001 -0.00028 -0.00027 -3.14151 D26 3.12384 0.00017 0.00005 0.00568 0.00572 3.12957 D27 -0.02121 0.00008 0.00006 0.00309 0.00314 -0.01807 D28 0.00382 0.00010 0.00000 0.00231 0.00231 0.00613 D29 -3.14124 0.00001 0.00001 -0.00028 -0.00027 -3.14151 Item Value Threshold Converged? Maximum Force 0.001988 0.000450 NO RMS Force 0.000581 0.000300 NO Maximum Displacement 0.036393 0.001800 NO RMS Displacement 0.015404 0.001200 NO Predicted change in Energy=-5.269289D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.418279 0.652225 -0.299812 2 6 0 0.418279 -0.652225 -0.299812 3 1 0 -1.060294 0.670564 0.589188 4 1 0 -1.086043 0.637709 -1.174495 5 1 0 1.086043 -0.637709 -1.174495 6 1 0 1.060294 -0.670564 0.589188 7 6 0 0.441576 1.886486 -0.343893 8 6 0 0.500874 2.816023 0.610501 9 1 0 1.067725 1.995808 -1.231993 10 1 0 1.150815 3.683706 0.528260 11 1 0 -0.105124 2.747578 1.512405 12 6 0 -0.441576 -1.886486 -0.343893 13 6 0 -0.500874 -2.816023 0.610501 14 1 0 -1.067725 -1.995808 -1.231993 15 1 0 -1.150815 -3.683706 0.528260 16 1 0 0.105124 -2.747578 1.512405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549651 0.000000 3 H 1.096741 2.173999 0.000000 4 H 1.100541 2.166099 1.764177 0.000000 5 H 2.166099 1.100541 3.070654 2.518858 0.000000 6 H 2.173999 1.096741 2.509087 3.070654 1.764177 7 C 1.504890 2.539200 2.145861 2.140786 2.734373 8 C 2.521019 3.586675 2.653431 3.232580 3.931526 9 H 2.209612 2.881461 3.098619 2.546853 2.634208 10 H 3.512497 4.474663 3.737879 4.144998 4.645233 11 H 2.787957 3.888026 2.465495 3.554319 4.483133 12 C 2.539200 1.504890 2.791408 2.734373 2.140786 13 C 3.586675 2.521019 3.531246 3.931526 3.232580 14 H 2.881461 2.209612 3.228977 2.634208 2.546853 15 H 4.474663 3.512497 4.355637 4.645233 4.144998 16 H 3.888026 2.787957 3.727496 4.483133 3.554319 6 7 8 9 10 6 H 0.000000 7 C 2.791408 0.000000 8 C 3.531246 1.333576 0.000000 9 H 3.228977 1.092124 2.094961 0.000000 10 H 4.355637 2.119828 1.087226 2.440163 0.000000 11 H 3.727496 2.118066 1.088737 3.077736 1.849935 12 C 2.145861 3.874955 4.890059 4.258981 5.858617 13 C 2.653431 4.890059 5.720441 5.386001 6.706811 14 H 3.098619 4.258981 5.386001 4.526935 6.346439 15 H 3.737879 5.858617 6.706811 6.346439 7.718566 16 H 2.465495 5.003358 5.650107 5.563994 6.589645 11 12 13 14 15 11 H 0.000000 12 C 5.003358 0.000000 13 C 5.650107 1.333576 0.000000 14 H 5.563994 1.092124 2.094961 0.000000 15 H 6.589645 2.119828 1.087226 2.440163 0.000000 16 H 5.499178 2.118066 1.088737 3.077736 1.849935 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.424247 0.648359 -0.300862 2 6 0 0.424247 -0.648359 -0.300862 3 1 0 -1.066403 0.660806 0.588138 4 1 0 -1.091849 0.627716 -1.175545 5 1 0 1.091849 -0.627716 -1.175545 6 1 0 1.066403 -0.660806 0.588138 7 6 0 0.424247 1.890458 -0.344943 8 6 0 0.475012 2.820501 0.609452 9 1 0 1.049366 2.005522 -1.233043 10 1 0 1.116964 3.694111 0.527210 11 1 0 -0.130333 2.746498 1.511355 12 6 0 -0.424247 -1.890458 -0.344943 13 6 0 -0.475012 -2.820501 0.609452 14 1 0 -1.049366 -2.005522 -1.233043 15 1 0 -1.116964 -3.694111 0.527210 16 1 0 0.130333 -2.746498 1.511355 --------------------------------------------------------------------- Rotational constants (GHZ): 12.5581095 1.3930071 1.3517959 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted cartesian basis functions of B symmetry. There are 55 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.7465021256 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= 2.46D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "H:\Physical Comp\6-31 G\Optimisation of hexadiene Anti 1 6-31G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.000000 -0.002085 Ang= -0.24 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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) = -234.611775696 A.U. after 10 cycles NFock= 10 Conv=0.94D-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 0.001120847 -0.000080580 -0.000086519 2 6 -0.001120847 0.000080580 -0.000086519 3 1 -0.000075842 0.000053257 -0.000079893 4 1 -0.000247326 0.000037991 0.000053790 5 1 0.000247326 -0.000037991 0.000053790 6 1 0.000075842 -0.000053257 -0.000079893 7 6 -0.000363413 -0.000237219 0.000139439 8 6 -0.000018250 0.000307041 -0.000052770 9 1 0.000088966 0.000031125 0.000239642 10 1 -0.000155549 -0.000205944 -0.000062148 11 1 0.000142986 -0.000070371 -0.000151541 12 6 0.000363413 0.000237219 0.000139439 13 6 0.000018250 -0.000307041 -0.000052770 14 1 -0.000088966 -0.000031125 0.000239642 15 1 0.000155549 0.000205944 -0.000062148 16 1 -0.000142986 0.000070371 -0.000151541 ------------------------------------------------------------------- Cartesian Forces: Max 0.001120847 RMS 0.000276969 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000405597 RMS 0.000145089 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.97D-05 DEPred=-5.27D-05 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 6.43D-02 DXNew= 5.6655D-01 1.9294D-01 Trust test= 1.32D+00 RLast= 6.43D-02 DXMaxT set to 3.37D-01 ITU= 1 1 0 Eigenvalues --- 0.00232 0.00468 0.00649 0.01704 0.01707 Eigenvalues --- 0.03140 0.03199 0.03199 0.03217 0.04057 Eigenvalues --- 0.04094 0.04995 0.05404 0.09183 0.09294 Eigenvalues --- 0.12759 0.12815 0.15701 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16029 0.21285 0.21946 Eigenvalues --- 0.22000 0.22022 0.27207 0.31464 0.31713 Eigenvalues --- 0.34908 0.35175 0.35559 0.35606 0.36356 Eigenvalues --- 0.36436 0.36657 0.36719 0.36805 0.37390 Eigenvalues --- 0.62914 0.68086 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.94270190D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.50278 -0.50278 Iteration 1 RMS(Cart)= 0.01697635 RMS(Int)= 0.00013067 Iteration 2 RMS(Cart)= 0.00019849 RMS(Int)= 0.00000346 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000346 ClnCor: largest displacement from symmetrization is 5.17D-12 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92842 -0.00041 -0.00272 -0.00038 -0.00309 2.92532 R2 2.07254 -0.00002 0.00085 -0.00038 0.00047 2.07301 R3 2.07972 0.00011 0.00107 0.00002 0.00109 2.08081 R4 2.84383 -0.00032 -0.00289 0.00041 -0.00249 2.84135 R5 2.07972 0.00011 0.00107 0.00002 0.00109 2.08081 R6 2.07254 -0.00002 0.00085 -0.00038 0.00047 2.07301 R7 2.84383 -0.00032 -0.00289 0.00041 -0.00249 2.84135 R8 2.52009 -0.00017 -0.00119 0.00083 -0.00036 2.51974 R9 2.06382 -0.00014 0.00034 -0.00048 -0.00014 2.06368 R10 2.05456 -0.00025 -0.00041 -0.00043 -0.00084 2.05372 R11 2.05741 -0.00020 -0.00012 -0.00042 -0.00054 2.05687 R12 2.52009 -0.00017 -0.00119 0.00083 -0.00036 2.51974 R13 2.06382 -0.00014 0.00034 -0.00048 -0.00014 2.06368 R14 2.05456 -0.00025 -0.00041 -0.00043 -0.00084 2.05372 R15 2.05741 -0.00020 -0.00012 -0.00042 -0.00054 2.05687 A1 1.90719 0.00002 0.00108 0.00031 0.00139 1.90858 A2 1.89278 -0.00008 -0.00033 -0.00005 -0.00037 1.89241 A3 1.96269 0.00034 0.00156 0.00221 0.00376 1.96646 A4 1.86425 -0.00006 -0.00266 -0.00143 -0.00408 1.86017 A5 1.92251 -0.00016 0.00066 -0.00159 -0.00094 1.92157 A6 1.91158 -0.00006 -0.00055 0.00037 -0.00017 1.91140 A7 1.89278 -0.00008 -0.00033 -0.00005 -0.00037 1.89241 A8 1.90719 0.00002 0.00108 0.00031 0.00139 1.90858 A9 1.96269 0.00034 0.00156 0.00221 0.00376 1.96646 A10 1.86425 -0.00006 -0.00266 -0.00143 -0.00408 1.86017 A11 1.91158 -0.00006 -0.00055 0.00037 -0.00017 1.91140 A12 1.92251 -0.00016 0.00066 -0.00159 -0.00094 1.92157 A13 2.18477 0.00016 0.00014 0.00110 0.00124 2.18601 A14 2.01918 0.00007 0.00231 -0.00073 0.00158 2.02076 A15 2.07911 -0.00023 -0.00243 -0.00037 -0.00279 2.07632 A16 2.12789 -0.00006 -0.00056 -0.00018 -0.00074 2.12715 A17 2.12267 -0.00002 -0.00083 0.00032 -0.00051 2.12216 A18 2.03261 0.00009 0.00139 -0.00013 0.00126 2.03387 A19 2.18477 0.00016 0.00014 0.00110 0.00124 2.18601 A20 2.01918 0.00007 0.00231 -0.00073 0.00158 2.02076 A21 2.07911 -0.00023 -0.00243 -0.00037 -0.00279 2.07632 A22 2.12789 -0.00006 -0.00056 -0.00018 -0.00074 2.12715 A23 2.12267 -0.00002 -0.00083 0.00032 -0.00051 2.12216 A24 2.03261 0.00009 0.00139 -0.00013 0.00126 2.03387 D1 -3.10214 0.00001 0.00164 -0.00500 -0.00336 -3.10550 D2 -1.07608 -0.00011 -0.00112 -0.00655 -0.00767 -1.08376 D3 1.06446 -0.00007 0.00155 -0.00686 -0.00530 1.05915 D4 1.15499 0.00012 0.00440 -0.00345 0.00096 1.15595 D5 -3.10214 0.00001 0.00164 -0.00500 -0.00336 -3.10550 D6 -0.96160 0.00004 0.00431 -0.00530 -0.00099 -0.96259 D7 -0.96160 0.00004 0.00431 -0.00530 -0.00099 -0.96259 D8 1.06446 -0.00007 0.00155 -0.00686 -0.00530 1.05915 D9 -3.07819 -0.00003 0.00422 -0.00716 -0.00294 -3.08113 D10 -2.04165 -0.00011 -0.00997 -0.01256 -0.02253 -2.06419 D11 1.08234 -0.00009 -0.00836 -0.01225 -0.02061 1.06173 D12 0.09024 0.00003 -0.00704 -0.01177 -0.01881 0.07143 D13 -3.06896 0.00005 -0.00543 -0.01146 -0.01688 -3.08584 D14 2.13572 -0.00018 -0.01021 -0.01421 -0.02442 2.11130 D15 -1.02347 -0.00017 -0.00860 -0.01390 -0.02250 -1.04597 D16 -2.04165 -0.00011 -0.00997 -0.01256 -0.02253 -2.06419 D17 1.08234 -0.00009 -0.00836 -0.01225 -0.02061 1.06173 D18 2.13572 -0.00018 -0.01021 -0.01421 -0.02442 2.11130 D19 -1.02347 -0.00017 -0.00860 -0.01390 -0.02250 -1.04597 D20 0.09024 0.00003 -0.00704 -0.01177 -0.01881 0.07143 D21 -3.06896 0.00005 -0.00543 -0.01146 -0.01688 -3.08584 D22 3.12957 0.00004 0.00288 0.00031 0.00318 3.13275 D23 -0.01807 0.00007 0.00158 0.00263 0.00420 -0.01387 D24 0.00613 0.00002 0.00116 -0.00001 0.00116 0.00729 D25 -3.14151 0.00005 -0.00014 0.00231 0.00218 -3.13933 D26 3.12957 0.00004 0.00288 0.00031 0.00318 3.13275 D27 -0.01807 0.00007 0.00158 0.00263 0.00420 -0.01387 D28 0.00613 0.00002 0.00116 -0.00001 0.00116 0.00729 D29 -3.14151 0.00005 -0.00014 0.00231 0.00218 -3.13933 Item Value Threshold Converged? Maximum Force 0.000406 0.000450 YES RMS Force 0.000145 0.000300 YES Maximum Displacement 0.048002 0.001800 NO RMS Displacement 0.016988 0.001200 NO Predicted change in Energy=-1.746637D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.413163 0.654510 -0.296698 2 6 0 0.413163 -0.654510 -0.296698 3 1 0 -1.058603 0.676982 0.590029 4 1 0 -1.081568 0.644179 -1.171673 5 1 0 1.081568 -0.644179 -1.171673 6 1 0 1.058603 -0.676982 0.590029 7 6 0 0.450174 1.884806 -0.338636 8 6 0 0.494518 2.826309 0.604511 9 1 0 1.093127 1.984198 -1.215737 10 1 0 1.146751 3.691631 0.521421 11 1 0 -0.125976 2.769058 1.496943 12 6 0 -0.450174 -1.884806 -0.338636 13 6 0 -0.494518 -2.826309 0.604511 14 1 0 -1.093127 -1.984198 -1.215737 15 1 0 -1.146751 -3.691631 0.521421 16 1 0 0.125976 -2.769058 1.496943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548014 0.000000 3 H 1.096987 2.173763 0.000000 4 H 1.101115 2.164808 1.762157 0.000000 5 H 2.164808 1.101115 3.070731 2.517742 0.000000 6 H 2.173763 1.096987 2.513120 3.070731 1.762157 7 C 1.503575 2.539932 2.144217 2.139939 2.736489 8 C 2.520471 3.596512 2.651792 3.224991 3.942556 9 H 2.209437 2.875720 3.098313 2.554778 2.628772 10 H 3.510947 4.482902 3.735827 4.137503 4.655111 11 H 2.787640 3.902388 2.463548 3.542566 4.497761 12 C 2.539932 1.503575 2.792017 2.736489 2.139939 13 C 3.596512 2.520471 3.548443 3.942556 3.224991 14 H 2.875720 2.209437 3.216187 2.628772 2.554778 15 H 4.482902 3.510947 4.370040 4.655111 4.137503 16 H 3.902388 2.787640 3.755117 4.497761 3.542566 6 7 8 9 10 6 H 0.000000 7 C 2.792017 0.000000 8 C 3.548443 1.333387 0.000000 9 H 3.216187 1.092050 2.093033 0.000000 10 H 4.370040 2.118852 1.086781 2.436374 0.000000 11 H 3.755117 2.117357 1.088450 3.075849 1.850032 12 C 2.144217 3.875642 4.896588 4.256792 5.864001 13 C 2.651792 4.896588 5.738492 5.382834 6.721920 14 H 3.098313 4.256792 5.382834 4.530770 6.344273 15 H 3.735827 5.864001 6.721920 6.344273 7.731281 16 H 2.463548 5.013272 5.678062 5.557648 6.613178 11 12 13 14 15 11 H 0.000000 12 C 5.013272 0.000000 13 C 5.678062 1.333387 0.000000 14 H 5.557648 1.092050 2.093033 0.000000 15 H 6.613178 2.118852 1.086781 2.436374 0.000000 16 H 5.543844 2.117357 1.088450 3.075849 1.850032 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.422658 0.648419 -0.298265 2 6 0 0.422658 -0.648419 -0.298265 3 1 0 -1.068356 0.661482 0.588462 4 1 0 -1.090841 0.628348 -1.173240 5 1 0 1.090841 -0.628348 -1.173240 6 1 0 1.068356 -0.661482 0.588462 7 6 0 0.422658 1.891166 -0.340203 8 6 0 0.453275 2.833216 0.602944 9 1 0 1.064093 1.999919 -1.217304 10 1 0 1.092828 3.707951 0.519854 11 1 0 -0.166318 2.766928 1.495375 12 6 0 -0.422658 -1.891166 -0.340203 13 6 0 -0.453275 -2.833216 0.602944 14 1 0 -1.064093 -1.999919 -1.217304 15 1 0 -1.092828 -3.707951 0.519854 16 1 0 0.166318 -2.766928 1.495375 --------------------------------------------------------------------- Rotational constants (GHZ): 12.7057507 1.3868335 1.3479270 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted cartesian basis functions of B symmetry. There are 55 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.7211873722 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: "H:\Physical Comp\6-31 G\Optimisation of hexadiene Anti 1 6-31G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000000 0.000000 -0.002741 Ang= -0.31 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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) = -234.611796046 A.U. after 10 cycles NFock= 10 Conv=0.32D-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 -0.000415509 -0.000266149 -0.000081813 2 6 0.000415509 0.000266149 -0.000081813 3 1 0.000100204 0.000004770 0.000005711 4 1 0.000069232 0.000047140 0.000054524 5 1 -0.000069232 -0.000047140 0.000054524 6 1 -0.000100204 -0.000004770 0.000005711 7 6 0.000308236 0.000184879 -0.000118594 8 6 -0.000141569 0.000033771 0.000102700 9 1 -0.000020712 -0.000115083 0.000013935 10 1 -0.000006000 0.000037037 0.000003348 11 1 0.000033394 0.000036733 0.000020190 12 6 -0.000308236 -0.000184879 -0.000118594 13 6 0.000141569 -0.000033771 0.000102700 14 1 0.000020712 0.000115083 0.000013935 15 1 0.000006000 -0.000037037 0.000003348 16 1 -0.000033394 -0.000036733 0.000020190 ------------------------------------------------------------------- Cartesian Forces: Max 0.000415509 RMS 0.000138955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000245820 RMS 0.000065515 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.04D-05 DEPred=-1.75D-05 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 7.54D-02 DXNew= 5.6655D-01 2.2625D-01 Trust test= 1.17D+00 RLast= 7.54D-02 DXMaxT set to 3.37D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00233 0.00327 0.00649 0.01695 0.01704 Eigenvalues --- 0.03129 0.03199 0.03199 0.03219 0.04026 Eigenvalues --- 0.04065 0.05392 0.05420 0.09211 0.09337 Eigenvalues --- 0.12843 0.12847 0.15959 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16823 0.21788 0.21941 Eigenvalues --- 0.22000 0.22115 0.27237 0.31464 0.33578 Eigenvalues --- 0.35175 0.35220 0.35559 0.35778 0.36356 Eigenvalues --- 0.36511 0.36657 0.36748 0.36805 0.37457 Eigenvalues --- 0.62914 0.69532 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-7.02738987D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.28295 -0.37211 0.08916 Iteration 1 RMS(Cart)= 0.00821832 RMS(Int)= 0.00002792 Iteration 2 RMS(Cart)= 0.00004362 RMS(Int)= 0.00000045 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000045 ClnCor: largest displacement from symmetrization is 7.81D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92532 0.00000 -0.00039 -0.00029 -0.00068 2.92464 R2 2.07301 -0.00005 -0.00002 0.00003 0.00001 2.07301 R3 2.08081 -0.00009 0.00012 -0.00014 -0.00002 2.08079 R4 2.84135 0.00025 -0.00019 0.00049 0.00030 2.84164 R5 2.08081 -0.00009 0.00012 -0.00014 -0.00002 2.08079 R6 2.07301 -0.00005 -0.00002 0.00003 0.00001 2.07301 R7 2.84135 0.00025 -0.00019 0.00049 0.00030 2.84164 R8 2.51974 0.00016 0.00011 0.00002 0.00013 2.51987 R9 2.06368 -0.00003 -0.00010 0.00006 -0.00004 2.06363 R10 2.05372 0.00003 -0.00017 0.00015 -0.00002 2.05370 R11 2.05687 0.00000 -0.00013 0.00008 -0.00006 2.05682 R12 2.51974 0.00016 0.00011 0.00002 0.00013 2.51987 R13 2.06368 -0.00003 -0.00010 0.00006 -0.00004 2.06363 R14 2.05372 0.00003 -0.00017 0.00015 -0.00002 2.05370 R15 2.05687 0.00000 -0.00013 0.00008 -0.00006 2.05682 A1 1.90858 0.00002 0.00020 0.00028 0.00048 1.90906 A2 1.89241 0.00002 -0.00005 0.00014 0.00010 1.89250 A3 1.96646 -0.00005 0.00079 -0.00066 0.00013 1.96659 A4 1.86017 0.00002 -0.00068 0.00066 -0.00002 1.86015 A5 1.92157 0.00000 -0.00038 0.00018 -0.00020 1.92136 A6 1.91140 -0.00001 0.00005 -0.00053 -0.00048 1.91092 A7 1.89241 0.00002 -0.00005 0.00014 0.00010 1.89250 A8 1.90858 0.00002 0.00020 0.00028 0.00048 1.90906 A9 1.96646 -0.00005 0.00079 -0.00066 0.00013 1.96659 A10 1.86017 0.00002 -0.00068 0.00066 -0.00002 1.86015 A11 1.91140 -0.00001 0.00005 -0.00053 -0.00048 1.91092 A12 1.92157 0.00000 -0.00038 0.00018 -0.00020 1.92136 A13 2.18601 -0.00003 0.00032 -0.00037 -0.00005 2.18596 A14 2.02076 -0.00009 0.00004 -0.00026 -0.00022 2.02054 A15 2.07632 0.00012 -0.00036 0.00065 0.00029 2.07661 A16 2.12715 -0.00001 -0.00011 -0.00014 -0.00025 2.12690 A17 2.12216 0.00006 0.00000 0.00028 0.00028 2.12244 A18 2.03387 -0.00005 0.00011 -0.00015 -0.00004 2.03383 A19 2.18601 -0.00003 0.00032 -0.00037 -0.00005 2.18596 A20 2.02076 -0.00009 0.00004 -0.00026 -0.00022 2.02054 A21 2.07632 0.00012 -0.00036 0.00065 0.00029 2.07661 A22 2.12715 -0.00001 -0.00011 -0.00014 -0.00025 2.12690 A23 2.12216 0.00006 0.00000 0.00028 0.00028 2.12244 A24 2.03387 -0.00005 0.00011 -0.00015 -0.00004 2.03383 D1 -3.10550 0.00000 -0.00124 0.00188 0.00064 -3.10486 D2 -1.08376 0.00005 -0.00197 0.00289 0.00092 -1.08284 D3 1.05915 0.00003 -0.00178 0.00287 0.00109 1.06024 D4 1.15595 -0.00005 -0.00051 0.00086 0.00035 1.15630 D5 -3.10550 0.00000 -0.00124 0.00188 0.00064 -3.10486 D6 -0.96259 -0.00002 -0.00104 0.00186 0.00081 -0.96178 D7 -0.96259 -0.00002 -0.00104 0.00186 0.00081 -0.96178 D8 1.05915 0.00003 -0.00178 0.00287 0.00109 1.06024 D9 -3.08113 0.00001 -0.00158 0.00285 0.00127 -3.07986 D10 -2.06419 -0.00005 -0.00461 -0.00651 -0.01111 -2.07530 D11 1.06173 -0.00003 -0.00435 -0.00498 -0.00933 1.05240 D12 0.07143 -0.00005 -0.00407 -0.00648 -0.01055 0.06087 D13 -3.08584 -0.00004 -0.00381 -0.00496 -0.00877 -3.09461 D14 2.11130 -0.00004 -0.00510 -0.00589 -0.01099 2.10031 D15 -1.04597 -0.00002 -0.00484 -0.00436 -0.00920 -1.05517 D16 -2.06419 -0.00005 -0.00461 -0.00651 -0.01111 -2.07530 D17 1.06173 -0.00003 -0.00435 -0.00498 -0.00933 1.05240 D18 2.11130 -0.00004 -0.00510 -0.00589 -0.01099 2.10031 D19 -1.04597 -0.00002 -0.00484 -0.00436 -0.00920 -1.05517 D20 0.07143 -0.00005 -0.00407 -0.00648 -0.01055 0.06087 D21 -3.08584 -0.00004 -0.00381 -0.00496 -0.00877 -3.09461 D22 3.13275 0.00003 0.00039 0.00172 0.00212 3.13486 D23 -0.01387 0.00002 0.00091 0.00093 0.00184 -0.01203 D24 0.00729 0.00001 0.00012 0.00016 0.00028 0.00757 D25 -3.13933 0.00001 0.00064 -0.00064 0.00000 -3.13933 D26 3.13275 0.00003 0.00039 0.00172 0.00212 3.13486 D27 -0.01387 0.00002 0.00091 0.00093 0.00184 -0.01203 D28 0.00729 0.00001 0.00012 0.00016 0.00028 0.00757 D29 -3.13933 0.00001 0.00064 -0.00064 0.00000 -3.13933 Item Value Threshold Converged? Maximum Force 0.000246 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.022275 0.001800 NO RMS Displacement 0.008224 0.001200 NO Predicted change in Energy=-2.282529D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.411684 0.655229 -0.293771 2 6 0 0.411684 -0.655229 -0.293771 3 1 0 -1.056920 0.679747 0.593056 4 1 0 -1.080272 0.646323 -1.168609 5 1 0 1.080272 -0.646323 -1.168609 6 1 0 1.056920 -0.679747 0.593056 7 6 0 0.454155 1.883929 -0.336591 8 6 0 0.491993 2.831704 0.600636 9 1 0 1.103379 1.977014 -1.209726 10 1 0 1.145034 3.696271 0.516198 11 1 0 -0.134859 2.780845 1.488967 12 6 0 -0.454155 -1.883929 -0.336591 13 6 0 -0.491993 -2.831704 0.600636 14 1 0 -1.103379 -1.977014 -1.209726 15 1 0 -1.145034 -3.696271 0.516198 16 1 0 0.134859 -2.780845 1.488967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547655 0.000000 3 H 1.096992 2.173803 0.000000 4 H 1.101105 2.164558 1.762137 0.000000 5 H 2.164558 1.101105 3.070752 2.517715 0.000000 6 H 2.173803 1.096992 2.513273 3.070752 1.762137 7 C 1.503734 2.539874 2.144212 2.139717 2.736138 8 C 2.520643 3.600710 2.651434 3.221511 3.946261 9 H 2.209413 2.871606 3.098357 2.557492 2.623761 10 H 3.511034 4.486581 3.735495 4.134338 4.658422 11 H 2.788015 3.909408 2.463223 3.537330 4.503858 12 C 2.539874 1.503734 2.792849 2.736138 2.139717 13 C 3.600710 2.520643 3.556612 3.946261 3.221511 14 H 2.871606 2.209413 3.211006 2.623761 2.557492 15 H 4.486581 3.511034 4.377580 4.658422 4.134338 16 H 3.909408 2.788015 3.768115 4.503858 3.537330 6 7 8 9 10 6 H 0.000000 7 C 2.792849 0.000000 8 C 3.556612 1.333456 0.000000 9 H 3.211006 1.092026 2.093251 0.000000 10 H 4.377580 2.118761 1.086770 2.436471 0.000000 11 H 3.768115 2.117559 1.088421 3.076088 1.849976 12 C 2.144212 3.875794 4.900080 4.253841 5.867136 13 C 2.651434 4.900080 5.748253 5.380185 6.730635 14 H 3.098357 4.253841 5.380185 4.528148 6.341951 15 H 3.735495 5.867136 6.730635 6.341951 7.739127 16 H 2.463223 5.019435 5.693626 5.555016 6.627199 11 12 13 14 15 11 H 0.000000 12 C 5.019435 0.000000 13 C 5.693626 1.333456 0.000000 14 H 5.555016 1.092026 2.093251 0.000000 15 H 6.627199 2.118761 1.086770 2.436471 0.000000 16 H 5.568227 2.117559 1.088421 3.076088 1.849976 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.422584 0.648252 -0.295577 2 6 0 0.422584 -0.648252 -0.295577 3 1 0 -1.068140 0.661976 0.591250 4 1 0 -1.090930 0.628166 -1.170415 5 1 0 1.090930 -0.628166 -1.170415 6 1 0 1.068140 -0.661976 0.591250 7 6 0 0.422584 1.891261 -0.338397 8 6 0 0.444566 2.839536 0.598831 9 1 0 1.070161 1.995191 -1.211531 10 1 0 1.083057 3.714904 0.514392 11 1 0 -0.181347 2.778201 1.487161 12 6 0 -0.422584 -1.891261 -0.338397 13 6 0 -0.444566 -2.839536 0.598831 14 1 0 -1.070161 -1.995191 -1.211531 15 1 0 -1.083057 -3.714904 0.514392 16 1 0 0.181347 -2.778201 1.487161 --------------------------------------------------------------------- Rotational constants (GHZ): 12.7848420 1.3835714 1.3459843 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted cartesian basis functions of B symmetry. There are 55 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.6854615441 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: "H:\Physical Comp\6-31 G\Optimisation of hexadiene Anti 1 6-31G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001090 Ang= -0.12 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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) = -234.611799497 A.U. after 9 cycles NFock= 9 Conv=0.74D-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 -0.000311955 -0.000131465 -0.000042091 2 6 0.000311955 0.000131465 -0.000042091 3 1 0.000076741 0.000002764 -0.000006690 4 1 0.000056275 0.000022861 0.000022546 5 1 -0.000056275 -0.000022861 0.000022546 6 1 -0.000076741 -0.000002764 -0.000006690 7 6 0.000161067 0.000205058 -0.000026100 8 6 -0.000079375 -0.000016358 0.000005824 9 1 -0.000019594 -0.000082653 0.000002231 10 1 0.000019111 0.000036467 0.000025534 11 1 0.000016894 0.000016694 0.000018746 12 6 -0.000161067 -0.000205058 -0.000026100 13 6 0.000079375 0.000016358 0.000005824 14 1 0.000019594 0.000082653 0.000002231 15 1 -0.000019111 -0.000036467 0.000025534 16 1 -0.000016894 -0.000016694 0.000018746 ------------------------------------------------------------------- Cartesian Forces: Max 0.000311955 RMS 0.000094045 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000187950 RMS 0.000045269 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.45D-06 DEPred=-2.28D-06 R= 1.51D+00 TightC=F SS= 1.41D+00 RLast= 3.51D-02 DXNew= 5.6655D-01 1.0539D-01 Trust test= 1.51D+00 RLast= 3.51D-02 DXMaxT set to 3.37D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00222 0.00256 0.00649 0.01705 0.01733 Eigenvalues --- 0.03138 0.03199 0.03199 0.03257 0.04024 Eigenvalues --- 0.04087 0.05276 0.05391 0.09208 0.09339 Eigenvalues --- 0.12844 0.12851 0.15959 0.15999 0.16000 Eigenvalues --- 0.16000 0.16026 0.16132 0.21752 0.21942 Eigenvalues --- 0.22000 0.22085 0.27560 0.31464 0.31908 Eigenvalues --- 0.34909 0.35175 0.35559 0.35616 0.36356 Eigenvalues --- 0.36417 0.36657 0.36710 0.36805 0.37767 Eigenvalues --- 0.62914 0.68519 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-3.12764787D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.52280 -0.47736 -0.15288 0.10744 Iteration 1 RMS(Cart)= 0.00391962 RMS(Int)= 0.00000792 Iteration 2 RMS(Cart)= 0.00001133 RMS(Int)= 0.00000094 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000094 ClnCor: largest displacement from symmetrization is 3.61D-12 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92464 0.00008 0.00009 0.00007 0.00016 2.92480 R2 2.07301 -0.00005 -0.00016 -0.00001 -0.00016 2.07285 R3 2.08079 -0.00005 -0.00019 0.00002 -0.00017 2.08062 R4 2.84164 0.00019 0.00066 0.00008 0.00074 2.84239 R5 2.08079 -0.00005 -0.00019 0.00002 -0.00017 2.08062 R6 2.07301 -0.00005 -0.00016 -0.00001 -0.00016 2.07285 R7 2.84164 0.00019 0.00066 0.00008 0.00074 2.84239 R8 2.51987 0.00006 0.00030 -0.00027 0.00003 2.51990 R9 2.06363 -0.00002 -0.00010 0.00002 -0.00008 2.06355 R10 2.05370 0.00004 0.00004 0.00008 0.00012 2.05382 R11 2.05682 0.00000 -0.00003 0.00001 -0.00001 2.05681 R12 2.51987 0.00006 0.00030 -0.00027 0.00003 2.51990 R13 2.06363 -0.00002 -0.00010 0.00002 -0.00008 2.06355 R14 2.05370 0.00004 0.00004 0.00008 0.00012 2.05382 R15 2.05682 0.00000 -0.00003 0.00001 -0.00001 2.05681 A1 1.90906 0.00000 0.00008 -0.00001 0.00008 1.90913 A2 1.89250 0.00001 0.00010 0.00009 0.00019 1.89269 A3 1.96659 -0.00001 -0.00009 -0.00010 -0.00020 1.96640 A4 1.86015 0.00002 0.00037 0.00021 0.00058 1.86073 A5 1.92136 -0.00001 -0.00029 -0.00002 -0.00031 1.92105 A6 1.91092 -0.00001 -0.00014 -0.00014 -0.00029 1.91063 A7 1.89250 0.00001 0.00010 0.00009 0.00019 1.89269 A8 1.90906 0.00000 0.00008 -0.00001 0.00008 1.90913 A9 1.96659 -0.00001 -0.00009 -0.00010 -0.00020 1.96640 A10 1.86015 0.00002 0.00037 0.00021 0.00058 1.86073 A11 1.91092 -0.00001 -0.00014 -0.00014 -0.00029 1.91063 A12 1.92136 -0.00001 -0.00029 -0.00002 -0.00031 1.92105 A13 2.18596 -0.00001 0.00000 -0.00008 -0.00008 2.18588 A14 2.02054 -0.00008 -0.00054 -0.00006 -0.00059 2.01995 A15 2.07661 0.00008 0.00054 0.00013 0.00067 2.07728 A16 2.12690 0.00002 -0.00004 0.00014 0.00010 2.12700 A17 2.12244 0.00002 0.00030 -0.00014 0.00016 2.12261 A18 2.03383 -0.00004 -0.00026 0.00000 -0.00026 2.03357 A19 2.18596 -0.00001 0.00000 -0.00008 -0.00008 2.18588 A20 2.02054 -0.00008 -0.00054 -0.00006 -0.00059 2.01995 A21 2.07661 0.00008 0.00054 0.00013 0.00067 2.07728 A22 2.12690 0.00002 -0.00004 0.00014 0.00010 2.12700 A23 2.12244 0.00002 0.00030 -0.00014 0.00016 2.12261 A24 2.03383 -0.00004 -0.00026 0.00000 -0.00026 2.03357 D1 -3.10486 0.00000 -0.00017 -0.00121 -0.00138 -3.10624 D2 -1.08284 0.00004 0.00037 -0.00091 -0.00054 -1.08338 D3 1.06024 0.00001 0.00000 -0.00102 -0.00102 1.05923 D4 1.15630 -0.00003 -0.00071 -0.00150 -0.00221 1.15409 D5 -3.10486 0.00000 -0.00017 -0.00121 -0.00138 -3.10624 D6 -0.96178 -0.00002 -0.00054 -0.00131 -0.00185 -0.96363 D7 -0.96178 -0.00002 -0.00054 -0.00131 -0.00185 -0.96363 D8 1.06024 0.00001 0.00000 -0.00102 -0.00102 1.05923 D9 -3.07986 -0.00001 -0.00037 -0.00112 -0.00150 -3.08136 D10 -2.07530 -0.00001 -0.00470 -0.00033 -0.00503 -2.08033 D11 1.05240 -0.00001 -0.00403 -0.00097 -0.00500 1.04740 D12 0.06087 -0.00002 -0.00487 -0.00042 -0.00529 0.05558 D13 -3.09461 -0.00003 -0.00419 -0.00107 -0.00526 -3.09987 D14 2.10031 0.00000 -0.00467 -0.00027 -0.00494 2.09537 D15 -1.05517 -0.00001 -0.00400 -0.00091 -0.00491 -1.06008 D16 -2.07530 -0.00001 -0.00470 -0.00033 -0.00503 -2.08033 D17 1.05240 -0.00001 -0.00403 -0.00097 -0.00500 1.04740 D18 2.10031 0.00000 -0.00467 -0.00027 -0.00494 2.09537 D19 -1.05517 -0.00001 -0.00400 -0.00091 -0.00491 -1.06008 D20 0.06087 -0.00002 -0.00487 -0.00042 -0.00529 0.05558 D21 -3.09461 -0.00003 -0.00419 -0.00107 -0.00526 -3.09987 D22 3.13486 -0.00001 0.00064 -0.00064 -0.00001 3.13485 D23 -0.01203 0.00001 0.00081 -0.00008 0.00073 -0.01130 D24 0.00757 -0.00001 -0.00005 0.00002 -0.00003 0.00754 D25 -3.13933 0.00001 0.00013 0.00058 0.00071 -3.13862 D26 3.13486 -0.00001 0.00064 -0.00064 -0.00001 3.13485 D27 -0.01203 0.00001 0.00081 -0.00008 0.00073 -0.01130 D28 0.00757 -0.00001 -0.00005 0.00002 -0.00003 0.00754 D29 -3.13933 0.00001 0.00013 0.00058 0.00071 -3.13862 Item Value Threshold Converged? Maximum Force 0.000188 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.011265 0.001800 NO RMS Displacement 0.003920 0.001200 NO Predicted change in Energy=-7.020578D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.411168 0.655602 -0.293672 2 6 0 0.411168 -0.655602 -0.293672 3 1 0 -1.056567 0.680595 0.592917 4 1 0 -1.078963 0.647946 -1.169013 5 1 0 1.078963 -0.647946 -1.169013 6 1 0 1.056567 -0.680595 0.592917 7 6 0 0.456173 1.883759 -0.335469 8 6 0 0.490328 2.833809 0.599621 9 1 0 1.109340 1.973541 -1.205955 10 1 0 1.144501 3.697706 0.516286 11 1 0 -0.140246 2.785461 1.485445 12 6 0 -0.456173 -1.883759 -0.335469 13 6 0 -0.490328 -2.833809 0.599621 14 1 0 -1.109340 -1.973541 -1.205955 15 1 0 -1.144501 -3.697706 0.516286 16 1 0 0.140246 -2.785461 1.485445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547738 0.000000 3 H 1.096907 2.173869 0.000000 4 H 1.101014 2.164706 1.762375 0.000000 5 H 2.164706 1.101014 3.070815 2.517138 0.000000 6 H 2.173869 1.096907 2.513597 3.070815 1.762375 7 C 1.504127 2.540104 2.144269 2.139784 2.737188 8 C 2.520962 3.602808 2.651274 3.220052 3.949326 9 H 2.209336 2.869163 3.098193 2.558757 2.621923 10 H 3.511486 4.488330 3.735442 4.133408 4.661461 11 H 2.788361 3.912829 2.463070 3.535012 4.507872 12 C 2.540104 1.504127 2.792541 2.737188 2.139784 13 C 3.602808 2.520962 3.559734 3.949326 3.220052 14 H 2.869163 2.209336 3.206737 2.621923 2.558757 15 H 4.488330 3.511486 4.379855 4.661461 4.133408 16 H 3.912829 2.788361 3.773925 4.507872 3.535012 6 7 8 9 10 6 H 0.000000 7 C 2.792541 0.000000 8 C 3.559734 1.333474 0.000000 9 H 3.206737 1.091986 2.093643 0.000000 10 H 4.379855 2.118887 1.086833 2.437231 0.000000 11 H 3.773925 2.117667 1.088415 3.076413 1.849875 12 C 2.144269 3.876413 4.901602 4.252922 5.868595 13 C 2.651274 4.901602 5.751832 5.378629 6.733520 14 H 3.098193 4.252922 5.378629 4.527913 6.341053 15 H 3.735442 5.868595 6.733520 6.341053 7.741554 16 H 2.463070 5.021669 5.699424 5.552556 6.631686 11 12 13 14 15 11 H 0.000000 12 C 5.021669 0.000000 13 C 5.699424 1.333474 0.000000 14 H 5.552556 1.091986 2.093643 0.000000 15 H 6.631686 2.118887 1.086833 2.437231 0.000000 16 H 5.577979 2.117667 1.088415 3.076413 1.849875 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.422721 0.648213 -0.295522 2 6 0 0.422721 -0.648213 -0.295522 3 1 0 -1.068461 0.661765 0.591067 4 1 0 -1.090276 0.628725 -1.170864 5 1 0 1.090276 -0.628725 -1.170864 6 1 0 1.068461 -0.661765 0.591067 7 6 0 0.422721 1.891547 -0.337320 8 6 0 0.440035 2.842052 0.597770 9 1 0 1.074194 1.992889 -1.207805 10 1 0 1.078796 3.717407 0.514435 11 1 0 -0.189584 2.782539 1.483595 12 6 0 -0.422721 -1.891547 -0.337320 13 6 0 -0.440035 -2.842052 0.597770 14 1 0 -1.074194 -1.992889 -1.207805 15 1 0 -1.078796 -3.717407 0.514435 16 1 0 0.189584 -2.782539 1.483595 --------------------------------------------------------------------- Rotational constants (GHZ): 12.8035517 1.3822499 1.3451456 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted cartesian basis functions of B symmetry. There are 55 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.6574506516 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: "H:\Physical Comp\6-31 G\Optimisation of hexadiene Anti 1 6-31G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000530 Ang= -0.06 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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) = -234.611800367 A.U. after 8 cycles NFock= 8 Conv=0.29D-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 -0.000027392 -0.000005113 -0.000005906 2 6 0.000027392 0.000005113 -0.000005906 3 1 0.000005583 -0.000001873 0.000000200 4 1 0.000001061 -0.000005138 -0.000000341 5 1 -0.000001061 0.000005138 -0.000000341 6 1 -0.000005583 0.000001873 0.000000200 7 6 0.000016595 0.000010602 0.000019021 8 6 0.000010148 -0.000011156 -0.000011269 9 1 -0.000006013 -0.000003950 -0.000007977 10 1 -0.000006272 0.000006689 0.000005145 11 1 -0.000007165 0.000002293 0.000001128 12 6 -0.000016595 -0.000010602 0.000019021 13 6 -0.000010148 0.000011156 -0.000011269 14 1 0.000006013 0.000003950 -0.000007977 15 1 0.000006272 -0.000006689 0.000005145 16 1 0.000007165 -0.000002293 0.000001128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027392 RMS 0.000009707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011709 RMS 0.000005062 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -8.70D-07 DEPred=-7.02D-07 R= 1.24D+00 Trust test= 1.24D+00 RLast= 1.83D-02 DXMaxT set to 3.37D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00231 0.00252 0.00649 0.01705 0.01737 Eigenvalues --- 0.03137 0.03199 0.03199 0.03282 0.04027 Eigenvalues --- 0.04048 0.04856 0.05391 0.09237 0.09337 Eigenvalues --- 0.12808 0.12842 0.14668 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16115 0.21631 0.21943 Eigenvalues --- 0.22000 0.22055 0.27292 0.29958 0.31464 Eigenvalues --- 0.34936 0.35175 0.35559 0.35568 0.36356 Eigenvalues --- 0.36422 0.36657 0.36715 0.36805 0.37847 Eigenvalues --- 0.62914 0.68132 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-5.10434375D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.95109 0.11078 -0.08185 0.01737 0.00261 Iteration 1 RMS(Cart)= 0.00006731 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000007 ClnCor: largest displacement from symmetrization is 3.21D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92480 0.00000 0.00003 -0.00002 0.00001 2.92481 R2 2.07285 0.00000 -0.00001 -0.00001 -0.00002 2.07284 R3 2.08062 0.00000 -0.00002 0.00001 -0.00001 2.08061 R4 2.84239 0.00001 0.00005 0.00001 0.00005 2.84244 R5 2.08062 0.00000 -0.00002 0.00001 -0.00001 2.08061 R6 2.07285 0.00000 -0.00001 -0.00001 -0.00002 2.07284 R7 2.84239 0.00001 0.00005 0.00001 0.00005 2.84244 R8 2.51990 -0.00001 0.00002 -0.00003 -0.00001 2.51989 R9 2.06355 0.00000 0.00000 0.00000 0.00000 2.06356 R10 2.05382 0.00000 0.00001 0.00000 0.00001 2.05382 R11 2.05681 0.00000 0.00001 0.00000 0.00001 2.05682 R12 2.51990 -0.00001 0.00002 -0.00003 -0.00001 2.51989 R13 2.06355 0.00000 0.00000 0.00000 0.00000 2.06356 R14 2.05382 0.00000 0.00001 0.00000 0.00001 2.05382 R15 2.05681 0.00000 0.00001 0.00000 0.00001 2.05682 A1 1.90913 0.00000 -0.00001 -0.00002 -0.00003 1.90910 A2 1.89269 0.00000 0.00001 -0.00001 0.00000 1.89269 A3 1.96640 -0.00001 -0.00007 -0.00001 -0.00008 1.96632 A4 1.86073 0.00000 0.00007 0.00000 0.00007 1.86079 A5 1.92105 0.00000 0.00002 -0.00003 -0.00001 1.92105 A6 1.91063 0.00001 -0.00001 0.00007 0.00006 1.91069 A7 1.89269 0.00000 0.00001 -0.00001 0.00000 1.89269 A8 1.90913 0.00000 -0.00001 -0.00002 -0.00003 1.90910 A9 1.96640 -0.00001 -0.00007 -0.00001 -0.00008 1.96632 A10 1.86073 0.00000 0.00007 0.00000 0.00007 1.86079 A11 1.91063 0.00001 -0.00001 0.00007 0.00006 1.91069 A12 1.92105 0.00000 0.00002 -0.00003 -0.00001 1.92105 A13 2.18588 0.00000 -0.00002 0.00001 -0.00001 2.18587 A14 2.01995 -0.00001 -0.00003 -0.00004 -0.00006 2.01988 A15 2.07728 0.00001 0.00005 0.00002 0.00008 2.07736 A16 2.12700 0.00001 0.00000 0.00008 0.00007 2.12707 A17 2.12261 -0.00001 0.00002 -0.00005 -0.00003 2.12258 A18 2.03357 -0.00001 -0.00002 -0.00002 -0.00004 2.03352 A19 2.18588 0.00000 -0.00002 0.00001 -0.00001 2.18587 A20 2.01995 -0.00001 -0.00003 -0.00004 -0.00006 2.01988 A21 2.07728 0.00001 0.00005 0.00002 0.00008 2.07736 A22 2.12700 0.00001 0.00000 0.00008 0.00007 2.12707 A23 2.12261 -0.00001 0.00002 -0.00005 -0.00003 2.12258 A24 2.03357 -0.00001 -0.00002 -0.00002 -0.00004 2.03352 D1 -3.10624 0.00000 0.00017 -0.00011 0.00006 -3.10618 D2 -1.08338 0.00000 0.00024 -0.00012 0.00012 -1.08326 D3 1.05923 0.00000 0.00022 -0.00018 0.00003 1.05926 D4 1.15409 0.00000 0.00009 -0.00009 -0.00001 1.15409 D5 -3.10624 0.00000 0.00017 -0.00011 0.00006 -3.10618 D6 -0.96363 0.00000 0.00014 -0.00017 -0.00003 -0.96366 D7 -0.96363 0.00000 0.00014 -0.00017 -0.00003 -0.96366 D8 1.05923 0.00000 0.00022 -0.00018 0.00003 1.05926 D9 -3.08136 0.00000 0.00019 -0.00024 -0.00005 -3.08141 D10 -2.08033 0.00000 0.00006 -0.00004 0.00002 -2.08031 D11 1.04740 0.00000 0.00012 0.00005 0.00017 1.04758 D12 0.05558 -0.00001 0.00002 -0.00010 -0.00008 0.05550 D13 -3.09987 0.00000 0.00008 0.00000 0.00008 -3.09980 D14 2.09537 0.00000 0.00010 -0.00007 0.00003 2.09540 D15 -1.06008 0.00000 0.00016 0.00002 0.00019 -1.05990 D16 -2.08033 0.00000 0.00006 -0.00004 0.00002 -2.08031 D17 1.04740 0.00000 0.00012 0.00005 0.00017 1.04758 D18 2.09537 0.00000 0.00010 -0.00007 0.00003 2.09540 D19 -1.06008 0.00000 0.00016 0.00002 0.00019 -1.05990 D20 0.05558 -0.00001 0.00002 -0.00010 -0.00008 0.05550 D21 -3.09987 0.00000 0.00008 0.00000 0.00008 -3.09980 D22 3.13485 0.00001 0.00005 0.00010 0.00016 3.13501 D23 -0.01130 0.00000 -0.00001 -0.00003 -0.00004 -0.01135 D24 0.00754 0.00000 -0.00001 0.00001 0.00000 0.00754 D25 -3.13862 -0.00001 -0.00008 -0.00013 -0.00021 -3.13882 D26 3.13485 0.00001 0.00005 0.00010 0.00016 3.13501 D27 -0.01130 0.00000 -0.00001 -0.00003 -0.00004 -0.01135 D28 0.00754 0.00000 -0.00001 0.00001 0.00000 0.00754 D29 -3.13862 -0.00001 -0.00008 -0.00013 -0.00021 -3.13882 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000160 0.001800 YES RMS Displacement 0.000067 0.001200 YES Predicted change in Energy=-9.063092D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5477 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0969 -DE/DX = 0.0 ! ! R3 R(1,4) 1.101 -DE/DX = 0.0 ! ! R4 R(1,7) 1.5041 -DE/DX = 0.0 ! ! R5 R(2,5) 1.101 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0969 -DE/DX = 0.0 ! ! R7 R(2,12) 1.5041 -DE/DX = 0.0 ! ! R8 R(7,8) 1.3335 -DE/DX = 0.0 ! ! R9 R(7,9) 1.092 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0868 -DE/DX = 0.0 ! ! R11 R(8,11) 1.0884 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3335 -DE/DX = 0.0 ! ! R13 R(12,14) 1.092 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0868 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0884 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.3852 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.4433 -DE/DX = 0.0 ! ! A3 A(2,1,7) 112.6662 -DE/DX = 0.0 ! ! A4 A(3,1,4) 106.6117 -DE/DX = 0.0 ! ! A5 A(3,1,7) 110.0683 -DE/DX = 0.0 ! ! A6 A(4,1,7) 109.4713 -DE/DX = 0.0 ! ! A7 A(1,2,5) 108.4433 -DE/DX = 0.0 ! ! A8 A(1,2,6) 109.3852 -DE/DX = 0.0 ! ! A9 A(1,2,12) 112.6662 -DE/DX = 0.0 ! ! A10 A(5,2,6) 106.6117 -DE/DX = 0.0 ! ! A11 A(5,2,12) 109.4713 -DE/DX = 0.0 ! ! A12 A(6,2,12) 110.0683 -DE/DX = 0.0 ! ! A13 A(1,7,8) 125.2416 -DE/DX = 0.0 ! ! A14 A(1,7,9) 115.7344 -DE/DX = 0.0 ! ! A15 A(8,7,9) 119.0193 -DE/DX = 0.0 ! ! A16 A(7,8,10) 121.8682 -DE/DX = 0.0 ! ! A17 A(7,8,11) 121.6166 -DE/DX = 0.0 ! ! A18 A(10,8,11) 116.5148 -DE/DX = 0.0 ! ! A19 A(2,12,13) 125.2416 -DE/DX = 0.0 ! ! A20 A(2,12,14) 115.7344 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.0193 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.8682 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.6166 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.5148 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -177.9743 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -62.0731 -DE/DX = 0.0 ! ! D3 D(3,1,2,12) 60.6891 -DE/DX = 0.0 ! ! D4 D(4,1,2,5) 66.1246 -DE/DX = 0.0 ! ! D5 D(4,1,2,6) -177.9743 -DE/DX = 0.0 ! ! D6 D(4,1,2,12) -55.212 -DE/DX = 0.0 ! ! D7 D(7,1,2,5) -55.212 -DE/DX = 0.0 ! ! D8 D(7,1,2,6) 60.6891 -DE/DX = 0.0 ! ! D9 D(7,1,2,12) -176.5487 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) -119.1942 -DE/DX = 0.0 ! ! D11 D(2,1,7,9) 60.0117 -DE/DX = 0.0 ! ! D12 D(3,1,7,8) 3.1846 -DE/DX = 0.0 ! ! D13 D(3,1,7,9) -177.6096 -DE/DX = 0.0 ! ! D14 D(4,1,7,8) 120.0559 -DE/DX = 0.0 ! ! D15 D(4,1,7,9) -60.7383 -DE/DX = 0.0 ! ! D16 D(1,2,12,13) -119.1942 -DE/DX = 0.0 ! ! D17 D(1,2,12,14) 60.0117 -DE/DX = 0.0 ! ! D18 D(5,2,12,13) 120.0559 -DE/DX = 0.0 ! ! D19 D(5,2,12,14) -60.7383 -DE/DX = 0.0 ! ! D20 D(6,2,12,13) 3.1846 -DE/DX = 0.0 ! ! D21 D(6,2,12,14) -177.6096 -DE/DX = 0.0 ! ! D22 D(1,7,8,10) 179.6139 -DE/DX = 0.0 ! ! D23 D(1,7,8,11) -0.6475 -DE/DX = 0.0 ! ! D24 D(9,7,8,10) 0.432 -DE/DX = 0.0 ! ! D25 D(9,7,8,11) -179.8294 -DE/DX = 0.0 ! ! D26 D(2,12,13,15) 179.6139 -DE/DX = 0.0 ! ! D27 D(2,12,13,16) -0.6475 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) 0.432 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) -179.8294 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.411168 0.655602 -0.293672 2 6 0 0.411168 -0.655602 -0.293672 3 1 0 -1.056567 0.680595 0.592917 4 1 0 -1.078963 0.647946 -1.169013 5 1 0 1.078963 -0.647946 -1.169013 6 1 0 1.056567 -0.680595 0.592917 7 6 0 0.456173 1.883759 -0.335469 8 6 0 0.490328 2.833809 0.599621 9 1 0 1.109340 1.973541 -1.205955 10 1 0 1.144501 3.697706 0.516286 11 1 0 -0.140246 2.785461 1.485445 12 6 0 -0.456173 -1.883759 -0.335469 13 6 0 -0.490328 -2.833809 0.599621 14 1 0 -1.109340 -1.973541 -1.205955 15 1 0 -1.144501 -3.697706 0.516286 16 1 0 0.140246 -2.785461 1.485445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547738 0.000000 3 H 1.096907 2.173869 0.000000 4 H 1.101014 2.164706 1.762375 0.000000 5 H 2.164706 1.101014 3.070815 2.517138 0.000000 6 H 2.173869 1.096907 2.513597 3.070815 1.762375 7 C 1.504127 2.540104 2.144269 2.139784 2.737188 8 C 2.520962 3.602808 2.651274 3.220052 3.949326 9 H 2.209336 2.869163 3.098193 2.558757 2.621923 10 H 3.511486 4.488330 3.735442 4.133408 4.661461 11 H 2.788361 3.912829 2.463070 3.535012 4.507872 12 C 2.540104 1.504127 2.792541 2.737188 2.139784 13 C 3.602808 2.520962 3.559734 3.949326 3.220052 14 H 2.869163 2.209336 3.206737 2.621923 2.558757 15 H 4.488330 3.511486 4.379855 4.661461 4.133408 16 H 3.912829 2.788361 3.773925 4.507872 3.535012 6 7 8 9 10 6 H 0.000000 7 C 2.792541 0.000000 8 C 3.559734 1.333474 0.000000 9 H 3.206737 1.091986 2.093643 0.000000 10 H 4.379855 2.118887 1.086833 2.437231 0.000000 11 H 3.773925 2.117667 1.088415 3.076413 1.849875 12 C 2.144269 3.876413 4.901602 4.252922 5.868595 13 C 2.651274 4.901602 5.751832 5.378629 6.733520 14 H 3.098193 4.252922 5.378629 4.527913 6.341053 15 H 3.735442 5.868595 6.733520 6.341053 7.741554 16 H 2.463070 5.021669 5.699424 5.552556 6.631686 11 12 13 14 15 11 H 0.000000 12 C 5.021669 0.000000 13 C 5.699424 1.333474 0.000000 14 H 5.552556 1.091986 2.093643 0.000000 15 H 6.631686 2.118887 1.086833 2.437231 0.000000 16 H 5.577979 2.117667 1.088415 3.076413 1.849875 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.422721 0.648213 -0.295522 2 6 0 0.422721 -0.648213 -0.295522 3 1 0 -1.068461 0.661765 0.591067 4 1 0 -1.090276 0.628725 -1.170864 5 1 0 1.090276 -0.628725 -1.170864 6 1 0 1.068461 -0.661765 0.591067 7 6 0 0.422721 1.891547 -0.337320 8 6 0 0.440035 2.842052 0.597770 9 1 0 1.074194 1.992889 -1.207805 10 1 0 1.078796 3.717407 0.514435 11 1 0 -0.189584 2.782539 1.483595 12 6 0 -0.422721 -1.891547 -0.337320 13 6 0 -0.440035 -2.842052 0.597770 14 1 0 -1.074194 -1.992889 -1.207805 15 1 0 -1.078796 -3.717407 0.514435 16 1 0 0.189584 -2.782539 1.483595 --------------------------------------------------------------------- Rotational constants (GHZ): 12.8035517 1.3822499 1.3451456 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18741 -10.18724 -10.18690 -10.18688 -10.17588 Alpha occ. eigenvalues -- -10.17588 -0.80861 -0.76778 -0.70919 -0.63014 Alpha occ. eigenvalues -- -0.55410 -0.54936 -0.47638 -0.45425 -0.42852 Alpha occ. eigenvalues -- -0.42754 -0.38947 -0.36530 -0.35971 -0.33983 Alpha occ. eigenvalues -- -0.32886 -0.25965 -0.24550 Alpha virt. eigenvalues -- 0.01933 0.02839 0.10689 0.12475 0.12892 Alpha virt. eigenvalues -- 0.12983 0.15196 0.17363 0.18034 0.18179 Alpha virt. eigenvalues -- 0.19960 0.20476 0.24530 0.29823 0.30926 Alpha virt. eigenvalues -- 0.37478 0.37840 0.50006 0.50152 0.52785 Alpha virt. eigenvalues -- 0.53750 0.54771 0.58103 0.60541 0.61218 Alpha virt. eigenvalues -- 0.65027 0.67131 0.67552 0.68904 0.70419 Alpha virt. eigenvalues -- 0.71492 0.74653 0.82794 0.84892 0.85624 Alpha virt. eigenvalues -- 0.86673 0.88863 0.90234 0.90981 0.93431 Alpha virt. eigenvalues -- 0.94673 0.94798 0.96724 0.98182 1.12229 Alpha virt. eigenvalues -- 1.13536 1.21583 1.23943 1.27473 1.35271 Alpha virt. eigenvalues -- 1.44360 1.48254 1.52645 1.52880 1.62171 Alpha virt. eigenvalues -- 1.68752 1.70496 1.80197 1.85685 1.86617 Alpha virt. eigenvalues -- 1.92443 1.92980 1.98325 1.99649 2.05649 Alpha virt. eigenvalues -- 2.05680 2.14766 2.18880 2.24133 2.25383 Alpha virt. eigenvalues -- 2.34358 2.35158 2.43026 2.45002 2.53009 Alpha virt. eigenvalues -- 2.60305 2.61656 2.74829 2.81636 2.86259 Alpha virt. eigenvalues -- 2.93104 4.10224 4.13136 4.18585 4.32560 Alpha virt. eigenvalues -- 4.39040 4.51439 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.057367 0.350903 0.366380 0.365670 -0.046363 -0.036616 2 C 0.350903 5.057367 -0.036616 -0.046363 0.365670 0.366380 3 H 0.366380 -0.036616 0.587654 -0.035355 0.005781 -0.004920 4 H 0.365670 -0.046363 -0.035355 0.605617 -0.004216 0.005781 5 H -0.046363 0.365670 0.005781 -0.004216 0.605617 -0.035355 6 H -0.036616 0.366380 -0.004920 0.005781 -0.035355 0.587654 7 C 0.385979 -0.040648 -0.037111 -0.033930 -0.002587 0.000821 8 C -0.032842 -0.001322 -0.006359 0.000647 0.000133 0.001436 9 H -0.057110 -0.002088 0.005275 -0.001787 0.004504 -0.000162 10 H 0.004939 -0.000103 0.000060 -0.000214 0.000006 -0.000044 11 H -0.012194 0.000173 0.006864 0.000166 0.000020 0.000069 12 C -0.040648 0.385979 0.000821 -0.002587 -0.033930 -0.037111 13 C -0.001322 -0.032842 0.001436 0.000133 0.000647 -0.006359 14 H -0.002088 -0.057110 -0.000162 0.004504 -0.001787 0.005275 15 H -0.000103 0.004939 -0.000044 0.000006 -0.000214 0.000060 16 H 0.000173 -0.012194 0.000069 0.000020 0.000166 0.006864 7 8 9 10 11 12 1 C 0.385979 -0.032842 -0.057110 0.004939 -0.012194 -0.040648 2 C -0.040648 -0.001322 -0.002088 -0.000103 0.000173 0.385979 3 H -0.037111 -0.006359 0.005275 0.000060 0.006864 0.000821 4 H -0.033930 0.000647 -0.001787 -0.000214 0.000166 -0.002587 5 H -0.002587 0.000133 0.004504 0.000006 0.000020 -0.033930 6 H 0.000821 0.001436 -0.000162 -0.000044 0.000069 -0.037111 7 C 4.772218 0.687049 0.366162 -0.024989 -0.035141 0.004139 8 C 0.687049 5.004146 -0.047008 0.365697 0.368826 -0.000014 9 H 0.366162 -0.047008 0.611335 -0.008271 0.006127 -0.000020 10 H -0.024989 0.365697 -0.008271 0.568604 -0.043702 0.000002 11 H -0.035141 0.368826 0.006127 -0.043702 0.573558 -0.000008 12 C 0.004139 -0.000014 -0.000020 0.000002 -0.000008 4.772218 13 C -0.000014 0.000002 -0.000001 0.000000 -0.000001 0.687049 14 H -0.000020 -0.000001 0.000004 0.000000 0.000000 0.366162 15 H 0.000002 0.000000 0.000000 0.000000 0.000000 -0.024989 16 H -0.000008 -0.000001 0.000000 0.000000 0.000000 -0.035141 13 14 15 16 1 C -0.001322 -0.002088 -0.000103 0.000173 2 C -0.032842 -0.057110 0.004939 -0.012194 3 H 0.001436 -0.000162 -0.000044 0.000069 4 H 0.000133 0.004504 0.000006 0.000020 5 H 0.000647 -0.001787 -0.000214 0.000166 6 H -0.006359 0.005275 0.000060 0.006864 7 C -0.000014 -0.000020 0.000002 -0.000008 8 C 0.000002 -0.000001 0.000000 -0.000001 9 H -0.000001 0.000004 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H -0.000001 0.000000 0.000000 0.000000 12 C 0.687049 0.366162 -0.024989 -0.035141 13 C 5.004146 -0.047008 0.365697 0.368826 14 H -0.047008 0.611335 -0.008271 0.006127 15 H 0.365697 -0.008271 0.568604 -0.043702 16 H 0.368826 0.006127 -0.043702 0.573558 Mulliken charges: 1 1 C -0.302124 2 C -0.302124 3 H 0.146225 4 H 0.141910 5 H 0.141910 6 H 0.146225 7 C -0.041922 8 C -0.340388 9 H 0.123040 10 H 0.138016 11 H 0.135243 12 C -0.041922 13 C -0.340388 14 H 0.123040 15 H 0.138016 16 H 0.135243 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.013989 2 C -0.013989 7 C 0.081118 8 C -0.067128 12 C 0.081118 13 C -0.067128 Electronic spatial extent (au): = 912.2513 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.2603 Tot= 0.2603 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.7574 YY= -39.0059 ZZ= -36.7821 XY= 1.4497 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5756 YY= -0.8241 ZZ= 1.3997 XY= 1.4497 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.5195 XYY= 0.0000 XXY= 0.0000 XXZ= -1.9966 XZZ= 0.0000 YZZ= 0.0000 YYZ= 5.0003 XYZ= -3.7036 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -119.3514 YYYY= -1005.4601 ZZZZ= -121.0411 XXXY= -74.2417 XXXZ= 0.0000 YYYX= -34.2697 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -185.5178 XXZZ= -38.6237 YYZZ= -186.0274 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -26.8363 N-N= 2.116574506516D+02 E-N=-9.652860525189D+02 KE= 2.322229617831D+02 Symmetry A KE= 1.174776296454D+02 Symmetry B KE= 1.147453321377D+02 1|1| IMPERIAL COLLEGE-CHWS-263|FOpt|RB3LYP|6-31G(d)|C6H10|KWL11|12-Mar -2014|0||# opt b3lyp/6-31g(d) geom=connectivity||Optimisation of hexad iene (Anti 1)||0,1|C,-0.4111676916,0.6556021424,-0.293672043|C,0.41116 76916,-0.6556021424,-0.293672043|H,-1.0565665085,0.6805949771,0.592917 1743|H,-1.078963232,0.6479460227,-1.1690133793|H,1.078963232,-0.647946 0227,-1.1690133793|H,1.0565665085,-0.6805949771,0.5929171743|C,0.45617 3446,1.8837594364,-0.3354691739|C,0.4903280766,2.8338085003,0.59962083 78|H,1.1093404501,1.9735408246,-1.2059545196|H,1.1445006508,3.69770627 98,0.516285773|H,-0.1402462537,2.7854612888,1.4854453307|C,-0.45617344 6,-1.8837594364,-0.3354691739|C,-0.4903280766,-2.8338085003,0.59962083 78|H,-1.1093404501,-1.9735408246,-1.2059545196|H,-1.1445006508,-3.6977 062798,0.516285773|H,0.1402462537,-2.7854612888,1.4854453307||Version= EM64W-G09RevD.01|State=1-A|HF=-234.6118004|RMSD=2.947e-009|RMSF=9.707e -006|Dipole=0.,0.,-0.1024182|Quadrupole=-0.3898116,-0.6508301,1.040641 7,1.0738477,0.,0.|PG=C02 [X(C6H10)]||@ IF MATHEMATICALLY YOU END UP WITH THE INCORRECT ANSWER, TRY MULTIPLYING BY THE PAGE NUMBER. Job cpu time: 0 days 0 hours 0 minutes 45.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 12 21:31:06 2014.